(E)-2-(2-chlorobenzoyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile
Formula:C17H10N2OClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(2-chlorobenzoyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(2-chlorobenzoyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile |
| MolecularFormula | C17H10N2OClF3 |
| Smiles | N#C/C(/C(c(cccc1)c1Cl)=O)=C\Nc1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C17H10ClF3N2O/c18-15-4-2-1-3-14(15)16(24)11(9-22)10-23-13-7-5-12(6-8-13)17(19,20)21/h1-8,10,23H |
| InChIK | DJJSBSVBJBDQKI-UHFFFAOYSA-N |
| TotalMolweight | 350.726 |
| Molweight | 350.726 |
| MonoisotopicMass | 350.043374 |
| CLogP | 3.7808 |
| CLogS | -5.572 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 253.53 |
| Relative PSA | 0.15012 |
| PolarSurfaceArea | 52.89 |
| Druglikeness | -10.717 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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