3-(ethylsulfanyl)-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Chemical Structure Depiction of
3-(ethylsulfanyl)-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
3-(ethylsulfanyl)-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Compound characteristics
| Compound ID: | 4896-1149 |
| Compound Name: | 3-(ethylsulfanyl)-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine |
| Molecular Weight: | 447.47 |
| Molecular Formula: | C22 H17 N5 O4 S |
| Smiles: | CCSc1nc2c(c3ccccc3NC(c3ccc(c4ccc(cc4)[N+]([O-])=O)o3)O2)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.1246 |
| logD: | 5.1246 |
| logSw: | -5.0131 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 94.078 |
| InChI Key: | DERJYLGWKSEPPO-FQEVSTJZSA-N |