(E)-3-(4-nitrophenyl)-N-(2,4,5-trichlorophenyl)prop-2-enamide
Formula:C15H9N2O3Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-(4-nitrophenyl)-N-(2,4,5-trichlorophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-nitrophenyl)-N-(2,4,5-trichlorophenyl)prop-2-enamide |
| MolecularFormula | C15H9N2O3Cl3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(Nc(c(Cl)c2)cc(Cl)c2Cl)=O)cc1)=O |
| InChI | InChI=1S/C15H9Cl3N2O3/c16-11-7-13(18)14(8-12(11)17)19-15(21)6-3-9-1-4-10(5-2-9)20(22)23/h1-8H,(H,19,21) |
| InChIK | JYYOZZWWINVBKP-UHFFFAOYSA-N |
| TotalMolweight | 371.606 |
| Molweight | 371.606 |
| MonoisotopicMass | 369.967874 |
| CLogP | 4.0327 |
| CLogS | -6.166 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 258.66 |
| Relative PSA | 0.21233 |
| PolarSurfaceArea | 74.92 |
| Druglikeness | -5.4509 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; polyhalo aromatic ring |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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