7-[(1-ethyl-4-nitro-1H-pyrazole-3-carbonyl)amino]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Chemical Structure Depiction of
7-[(1-ethyl-4-nitro-1H-pyrazole-3-carbonyl)amino]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-[(1-ethyl-4-nitro-1H-pyrazole-3-carbonyl)amino]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Compound characteristics
| Compound ID: | D177-1123 |
| Compound Name: | 7-[(1-ethyl-4-nitro-1H-pyrazole-3-carbonyl)amino]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Molecular Weight: | 495.49 |
| Molecular Formula: | C16 H17 N9 O6 S2 |
| Smiles: | CCn1cc(c(C(NC2C3N(C(=C(CS3)CSc3nnnn3C)C(O)=O)C2=O)=O)n1)[N+]([O-])=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | -0.8624 |
| logD: | -6.1242 |
| logSw: | -1.7645 |
| Hydrogen bond acceptors count: | 17 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 157.919 |
| InChI Key: | CTXRDMUXBDVZPC-UHFFFAOYSA-N |