(E)-4-(3-nitrophenyl)-2-oxobut-3-enoic acid
Formula:C10H7NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(3-nitrophenyl)-2-oxobut-3-enoic acid is a drug-like molecule.
| MolName | (E)-4-(3-nitrophenyl)-2-oxobut-3-enoic acid |
| MolecularFormula | C10H7NO5 |
| Smiles | [O-][N+](c1cc(/C=C/C(C(O)=O)=O)ccc1)=O |
| InChI | InChI=1S/C10H7NO5/c12-9(10(13)14)5-4-7-2-1-3-8(6-7)11(15)16/h1-6H,(H,13,14) |
| InChIK | ZFLQRNNAXIJMSS-UHFFFAOYSA-N |
| TotalMolweight | 221.168 |
| Molweight | 221.168 |
| MonoisotopicMass | 221.032424 |
| CLogP | -0.0463 |
| CLogS | -2.381 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 165.28 |
| Relative PSA | 0.4211 |
| PolarSurfaceArea | 100.19 |
| Druglikeness | -11.772 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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