(E)-2-(1H-benzimidazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
Formula:C17H10N3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C17H10N3F3 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C17H10F3N3/c18-17(19,20)13-7-5-11(6-8-13)9-12(10-21)16-22-14-3-1-2-4-15(14)23-16/h1-9H,(H,22,23) |
| InChIK | AAVUPDCCFWKWEO-UHFFFAOYSA-N |
| TotalMolweight | 313.281 |
| Molweight | 313.281 |
| MonoisotopicMass | 313.082681 |
| CLogP | 3.67 |
| CLogS | -3.902 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 231.83 |
| Relative PSA | 0.16616 |
| PolarSurfaceArea | 52.47 |
| Druglikeness | -11.003 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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