ethyl [(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-2-nitrophenyl)sulfanyl]acetate
Chemical Structure Depiction of
ethyl [(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-2-nitrophenyl)sulfanyl]acetate
ethyl [(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-2-nitrophenyl)sulfanyl]acetate
Compound characteristics
| Compound ID: | K781-2122 |
| Compound Name: | ethyl [(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-2-nitrophenyl)sulfanyl]acetate |
| Molecular Weight: | 418.42 |
| Molecular Formula: | C19 H18 N2 O7 S |
| Smiles: | CCOC(CSc1ccc(cc1[N+]([O-])=O)C(NCc1ccc2c(c1)OCO2)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.2301 |
| logD: | 3.2301 |
| logSw: | -3.6618 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 95.007 |
| InChI Key: | AAUWMBSIRDPWDA-UHFFFAOYSA-N |