(E)-4-oxo-4-(4-phenylanilino)but-2-enoate
Formula:C16H12NO3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-4-oxo-4-(4-phenylanilino)but-2-enoate is a drug-like molecule.
| MolName | (E)-4-oxo-4-(4-phenylanilino)but-2-enoate |
| MolecularFormula | C16H12NO3 |
| Smiles | [O-]C(/C=C/C(Nc(cc1)ccc1-c1ccccc1)=O)=O |
| InChI | InChI=1S/C16H13NO3/c18-15(10-11-16(19)20)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,17,18)(H,19,20)/p-1 |
| InChIK | VBPLXBPDWJLQFZ-UHFFFAOYSA-M |
| TotalMolweight | 266.275 |
| Molweight | 266.275 |
| MonoisotopicMass | 266.081719 |
| CLogP | 0.3268 |
| CLogS | -3.831 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 214.01 |
| Relative PSA | 0.24214 |
| PolarSurfaceArea | 69.23 |
| Druglikeness | -0.13705 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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