1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-(4-nitrophenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-(4-nitrophenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-(4-nitrophenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | 5545-0105 |
| Compound Name: | 1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-(4-nitrophenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 418.47 |
| Molecular Formula: | C19 H22 N4 O5 S |
| Smiles: | CC1(C)CC(CCO1)n1c2c(C(c3ccc(cc3)[N+]([O-])=O)SCC(N2)=O)c(n1)O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.5178 |
| logD: | 1.8755 |
| logSw: | -2.7831 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 96.219 |
| InChI Key: | YBXIMSUDUZZIGS-UHFFFAOYSA-N |