3-{[(4-chlorophenyl)methyl]sulfanyl}-6-[2-(5-nitrofuran-2-yl)ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Chemical Structure Depiction of
3-{[(4-chlorophenyl)methyl]sulfanyl}-6-[2-(5-nitrofuran-2-yl)ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
3-{[(4-chlorophenyl)methyl]sulfanyl}-6-[2-(5-nitrofuran-2-yl)ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Compound characteristics
| Compound ID: | 6848-0111 |
| Compound Name: | 3-{[(4-chlorophenyl)methyl]sulfanyl}-6-[2-(5-nitrofuran-2-yl)ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine |
| Molecular Weight: | 493.93 |
| Molecular Formula: | C23 H16 Cl N5 O4 S |
| Smiles: | C(c1ccc(cc1)[Cl])Sc1nc2c(c3ccccc3NC(/C=C/c3ccc([N+]([O-])=O)o3)O2)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.9405 |
| logD: | 4.9405 |
| logSw: | -5.1494 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 94.205 |
| InChI Key: | YOGVTVAQCZHUKP-IBGZPJMESA-N |