4-[10-bromo-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
Chemical Structure Depiction of
4-[10-bromo-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
4-[10-bromo-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
Compound characteristics
| Compound ID: | 4896-4595 |
| Compound Name: | 4-[10-bromo-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid |
| Molecular Weight: | 501.4 |
| Molecular Formula: | C22 H21 Br N4 O3 S |
| Smiles: | CCCCCSc1nc2c(c3cc(ccc3NC(c3ccc(cc3)C(O)=O)O2)[Br])nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.5107 |
| logD: | 3.5392 |
| logSw: | -5.4335 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 80.706 |
| InChI Key: | JSSKAYWPVFOVSJ-LJQANCHMSA-N |