1-[6-(6-chloro-2H-1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[6-(6-chloro-2H-1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[6-(6-chloro-2H-1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
| Compound ID: | Y010-1602 |
| Compound Name: | 1-[6-(6-chloro-2H-1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one |
| Molecular Weight: | 442.88 |
| Molecular Formula: | C20 H15 Cl N4 O4 S |
| Smiles: | CC(N1C(c2cc3c(cc2[Cl])OCO3)Oc2c(c3ccccc13)nnc(n2)SC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.5699 |
| logD: | 3.5699 |
| logSw: | -3.9038 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 71.755 |
| InChI Key: | MAWFODRPKQDLHN-IBGZPJMESA-N |