2-nitro-4-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
Chemical Structure Depiction of
2-nitro-4-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
2-nitro-4-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
Compound characteristics
| Compound ID: | 4896-3018 |
| Compound Name: | 2-nitro-4-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol |
| Molecular Weight: | 439.49 |
| Molecular Formula: | C21 H21 N5 O4 S |
| Smiles: | CCCCCSc1nc2c(c3ccccc3NC(c3ccc(c(c3)[N+]([O-])=O)O)O2)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.5624 |
| logD: | 4.7763 |
| logSw: | -5.2642 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 101.926 |
| InChI Key: | QCDZSXCBVGMKDM-IBGZPJMESA-N |