2-[[(Z)-(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]benzoic acid
Formula:C13H9N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(Z)-(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]benzoic acid is a drug-like molecule.
| MolName | 2-[[(Z)-(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]benzoic acid |
| MolecularFormula | C13H9N3O5S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c(cccc2)c2C(O)=O)=O)s1)=O |
| InChI | InChI=1S/C13H9N3O5S/c17-12(9-3-1-2-4-10(9)13(18)19)15-14-7-8-5-6-11(22-8)16(20)21/h1-7H,(H,15,17)(H,18,19) |
| InChIK | WNHDKVXCIQQYPX-UHFFFAOYSA-N |
| TotalMolweight | 319.296 |
| Molweight | 319.296 |
| MonoisotopicMass | 319.026292 |
| CLogP | 1.8213 |
| CLogS | -4.354 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 230.7 |
| Relative PSA | 0.48951 |
| PolarSurfaceArea | 152.82 |
| Druglikeness | 0.31738 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[[(Z)-(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]benzoic acid | 2 - 2-[[(Z)-(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]benzoic acid
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