1-(butan-2-yl)-3-hydroxy-4-(3-nitrophenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
1-(butan-2-yl)-3-hydroxy-4-(3-nitrophenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
1-(butan-2-yl)-3-hydroxy-4-(3-nitrophenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | 5545-0059 |
| Compound Name: | 1-(butan-2-yl)-3-hydroxy-4-(3-nitrophenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 362.41 |
| Molecular Formula: | C16 H18 N4 O4 S |
| Smiles: | CCC(C)n1c2c(C(c3cccc(c3)[N+]([O-])=O)SCC(N2)=O)c(n1)O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.6372 |
| logD: | 1.995 |
| logSw: | -2.9027 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 89.376 |
| InChI Key: | KGQVAQYWLOFLEJ-UHFFFAOYSA-N |