(E)-2-benzoyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
Formula:C17H10NOF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-benzoyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C17H10NOF3 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C17H10F3NO/c18-17(19,20)15-8-4-5-12(10-15)9-14(11-21)16(22)13-6-2-1-3-7-13/h1-10H |
| InChIK | OESGKMPECFESSE-UHFFFAOYSA-N |
| TotalMolweight | 301.266 |
| Molweight | 301.266 |
| MonoisotopicMass | 301.071448 |
| CLogP | 4.0041 |
| CLogS | -4.89 |
| H Acceptors | 2 |
| TotalSurfaceArea | 226.65 |
| Relative PSA | 0.11736 |
| PolarSurfaceArea | 40.86 |
| Druglikeness | -11.03 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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