(E)-N-(1-anilino-2,2,2-trichloroethyl)-3-phenylprop-2-enamide
Formula:C17H15N2OCl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-N-(1-anilino-2,2,2-trichloroethyl)-3-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(1-anilino-2,2,2-trichloroethyl)-3-phenylprop-2-enamide |
| MolecularFormula | C17H15N2OCl3 |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)Nc1ccccc1 |
| InChI | InChI=1S/C17H15Cl3N2O/c18-17(19,20)16(21-14-9-5-2-6-10-14)22-15(23)12-11-13-7-3-1-4-8-13/h1-12,16,21H,(H,22,23)/t16-/m1/s1 |
| InChIK | OEDPQWMZUCBDKM-MRXNPFEDSA-N |
| TotalMolweight | 369.678 |
| Molweight | 369.678 |
| MonoisotopicMass | 368.024994 |
| CLogP | 4.2331 |
| CLogS | -4.805 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 269.36 |
| Relative PSA | 0.1335 |
| PolarSurfaceArea | 41.13 |
| Druglikeness | 0.077353 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-N-(1-anilino-2,2,2-trichloroethyl)-3-phenylprop-2-enamide | 2 - (E)-N-(1-anilino-2,2,2-trichloroethyl)-3-phenylprop-2-enamide
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