(E)-4,4,4-trichloro-N-(4-chlorophenyl)but-2-enamide
Formula:C10H7NOCl4
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-4,4,4-trichloro-N-(4-chlorophenyl)but-2-enamide is a drug-like molecule.
| MolName | (E)-4,4,4-trichloro-N-(4-chlorophenyl)but-2-enamide |
| MolecularFormula | C10H7NOCl4 |
| Smiles | O=C(/C=C/C(Cl)(Cl)Cl)Nc(cc1)ccc1Cl |
| InChI | InChI=1S/C10H7Cl4NO/c11-7-1-3-8(4-2-7)15-9(16)5-6-10(12,13)14/h1-6H,(H,15,16) |
| InChIK | HQGDREXJVGMAEY-UHFFFAOYSA-N |
| TotalMolweight | 298.984 |
| Molweight | 298.984 |
| MonoisotopicMass | 296.928172 |
| CLogP | 4.0704 |
| CLogS | -4.207 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 201.06 |
| Relative PSA | 0.12185 |
| PolarSurfaceArea | 29.1 |
| Druglikeness | -0.60348 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | allyl/benzyl chloride |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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