C42H39N3O8 Hindi pa itinalaga
| Mga pangunahing katangian ng pisikal | Halaga | Kundisyon |
| Molekular na timbang | 713.78 | - |
| Density (hinulaang) | 1.315 ± 0.06 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr |
| pka (hinulaang) | 8.23 ± 0.10 | Karamihan sa acidic temp: 25 ° C. |
Canonical Smiles O = C1NC (= O) N (C = C1C (= O) NCC2 = CC = CC = 3C = CC = CC32) C4OC (COC (C = 5C = CC = CC5) (C6 = CC = C (OC) C = C6) C7 = CC = C (OC) C = C7) C (O) C4
Ngumiti si Isomeric
C (OC [C@H] 1O [C@H] (C [C @@ H] 1o) N2C = C (C (NCC = 3C4 = C (C = CC3) C = CC = C4) = O) C (= O) NC2 = O) (C5 = CC = C (OC) C = C5) (C6 = CC = C (OC) C = C6) C 7 = CC = CC = CC = C7
Inchi
Inchi = 1S/C42H39N3O8/C1-50-32-19-15-30 (16-20-32) 42 (29-12-4-3-5-13-29,31-17-21-33 (51-2) 22-18-31) 52-26-37-36 (46) 23-38 (53-37) 4 5-25-35 (40 (48) 44-41 (45) 49) 39 (47) 43-24-28-11-8-10-27-9-6-7-14-34 (27) 28/H3-22,25,36-38,46H, 23-24,26H2,1-2H3, (H, 43,47) (H, 44,48,49)/T36-, 37+, 38+/M0/S1
Inchi key
Hdumrqqryjobfs-yxwiycfasa-n
| Magagamit ang mga pag -aari |
| Biological |
| Magagamit ang mga pag -aari |
| Kemikal |
| Density |
| Lipinski |
| May kaugnayan sa istraktura |
Biological
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Bioconcentration factor | 41700 | pH 1; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 41700 | Ph 2; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 41700 | Ph 3; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 41700 | Ph 4; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 41700 | Ph 5; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 41200 | Ph 6; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 36900 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 18100 | Ph 8; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 3290 | Ph 9; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 718 | Ph 10; Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Kemikal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| KOC | 70600 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 70600 | Ph 2; Temp: 25 ° C. | (1) ACD |
| KOC | 70600 | Ph 3; Temp: 25 ° C. | (1) ACD |
| KOC | 70600 | Ph 4; Temp: 25 ° C. | (1) ACD |
| KOC | 70500 | Ph 5; Temp: 25 ° C. | (1) ACD |
| KOC | 69700 | Ph 6; Temp: 25 ° C. | (1) ACD |
| KOC | 62400 | Ph 7; Temp: 25 ° C. | (1) ACD |
| KOC | 30600 | Ph 8; Temp: 25 ° C. | (1) ACD |
| KOC | 5560 | Ph 9; Temp: 25 ° C. | (1) ACD |
| KOC | 1210 | Ph 10; Temp: 25 ° C. | (1) ACD |
| logd | 6.38 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 6.38 | Ph 2; Temp: 25 ° C. | (1) ACD |
| logd | 6.38 | Ph 3; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| logd | 6.38 | Ph 4; Temp: 25 ° C. | (1) ACD |
| logd | 6.38 | Ph 5; Temp: 25 ° C. | (1) ACD |
| logd | 6.38 | Ph 6; Temp: 25 ° C. | (1) ACD |
| logd | 6.33 | Ph 7; Temp: 25 ° C. | (1) ACD |
| logd | 6.02 | Ph 8; Temp: 25 ° C. | (1) ACD |
| logd | 5.28 | Ph 9; Temp: 25 ° C. | (1) ACD |
| logd | 4.62 | Ph 10; Temp: 25 ° C. | (1) ACD |
| Logp | 6.382 ± 0.644 | Temp: 25 ° C. | (1) ACD |
| Mass intrinsic solubility | 5.1 x 10-7 g/l | Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.1 x 10-7 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.1 x 10-7 g/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.1 x 10-7 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.1 x 10-7 g/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.1 x 10-7 g/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.1 x 10-7 g/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.7 x 10-7 g/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.1 x 10-6 g/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 6.4 x 10-6 g/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 2.9 x 10-5 g/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.7 x 10-7 g/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Molar intrinsic solubility | 7.1 x 10-10 mol/l | Temp: 25 ° C. | (1) ACD |
| Molar solubility | 7.1 x 10-10 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 7.1 x 10-10 mol/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 7.1 x 10-10 mol/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 7.1 x 10-10 mol/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 7.1 x 10-10 mol/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 7.2 x 10-10 mol/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 8.0 x 10-10 mol/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.6 x 10-9 mol/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 9.0 x 10-9 mol/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 4.1 x 10-8 mol/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 8.0 x 10-10 mol/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Molekular na timbang | 713.78 | ||
| PKA | 8.23 ± 0.10 | Karamihan sa acidic temp: 25 ° C. | (1) ACD |
| PKA | -1.90 ± 0.20 | Karamihan sa mga pangunahing temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Density
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Density | 1.315 ± 0.06 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
| Dami ng molar | 542.7 ± 3.0 cm3/mol | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Malayang rotatable bond | 13 | (1) ACD | |
| H Mga Tanggap | 11 | (1) ACD | |
| H donor | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| Logp | 6.382 ± 0.644 | Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 713.78 |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
May kaugnayan sa istraktura
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Polar Surface Area | 136 A2 | (1) ACD | |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Magagamit ang spectra
1h nmr
13c nmr
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