(E)-4-(3-nitroanilino)-4-oxobut-2-enoate
Formula:C10H7N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(3-nitroanilino)-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-(3-nitroanilino)-4-oxobut-2-enoate |
| MolecularFormula | C10H7N2O5 |
| Smiles | [O-]C(/C=C/C(Nc1cccc([N+]([O-])=O)c1)=O)=O |
| InChI | InChI=1S/C10H8N2O5/c13-9(4-5-10(14)15)11-7-2-1-3-8(6-7)12(16)17/h1-6H,(H,11,13)(H,14,15)/p-1 |
| InChIK | MZRKEXUFISGDKS-UHFFFAOYSA-M |
| TotalMolweight | 235.175 |
| Molweight | 235.175 |
| MonoisotopicMass | 235.035498 |
| CLogP | -2.254 |
| CLogS | -2.205 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 177.92 |
| Relative PSA | 0.46223 |
| PolarSurfaceArea | 115.05 |
| Druglikeness | -5.1955 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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