4-{10-bromo-3-[(prop-2-en-1-yl)sulfanyl]-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-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzoic acid
4-{10-bromo-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzoic acid
Compound characteristics
| Compound ID: | 4896-5047 |
| Compound Name: | 4-{10-bromo-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzoic acid |
| Molecular Weight: | 471.33 |
| Molecular Formula: | C20 H15 Br N4 O3 S |
| Smiles: | C=CCSc1nc2c(c3cc(ccc3NC(c3ccc(cc3)C(O)=O)O2)[Br])nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.0716 |
| logD: | 2.1002 |
| logSw: | -4.691 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 80.706 |
| InChI Key: | HNNQUKACJOHZTD-QGZVFWFLSA-N |