N-(4-nitrophenyl)-2-(1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide
Chemical Structure Depiction of
N-(4-nitrophenyl)-2-(1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide
N-(4-nitrophenyl)-2-(1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide
Compound characteristics
| Compound ID: | C867-0046 |
| Compound Name: | N-(4-nitrophenyl)-2-(1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide |
| Molecular Weight: | 389.38 |
| Molecular Formula: | C17 H15 N3 O6 S |
| Smiles: | [H]C1CC(N(CC(Nc2ccc(cc2)[N+]([O-])=O)=O)c2ccccc2S1(=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.9727 |
| logD: | 1.9699 |
| logSw: | -2.6317 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 101.007 |
| InChI Key: | LDBBULCJKHXLFB-UHFFFAOYSA-N |