(E)-4-(4-anilinoanilino)-4-oxobut-2-enoate
Formula:C16H13N2O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-4-(4-anilinoanilino)-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-(4-anilinoanilino)-4-oxobut-2-enoate |
| MolecularFormula | C16H13N2O3 |
| Smiles | [O-]C(/C=C/C(Nc(cc1)ccc1Nc1ccccc1)=O)=O |
| InChI | InChI=1S/C16H14N2O3/c19-15(10-11-16(20)21)18-14-8-6-13(7-9-14)17-12-4-2-1-3-5-12/h1-11,17H,(H,18,19)(H,20,21)/p-1 |
| InChIK | QBYWTLIASGXCDV-UHFFFAOYSA-M |
| TotalMolweight | 281.29 |
| Molweight | 281.29 |
| MonoisotopicMass | 281.092618 |
| CLogP | 0.198 |
| CLogS | -3.323 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 225.47 |
| Relative PSA | 0.28066 |
| PolarSurfaceArea | 81.26 |
| Druglikeness | -0.13705 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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