(E)-3-thiophen-2-yl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
Formula:C15H8NOF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-thiophen-2-yl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-thiophen-2-yl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile |
| MolecularFormula | C15H8NOF3S |
| Smiles | N#C/C(/C(c1cc(C(F)(F)F)ccc1)=O)=C\c1cccs1 |
| InChI | InChI=1S/C15H8F3NOS/c16-15(17,18)12-4-1-3-10(7-12)14(20)11(9-19)8-13-5-2-6-21-13/h1-8H |
| InChIK | FVGUWYNLUBTLAW-UHFFFAOYSA-N |
| TotalMolweight | 307.295 |
| Molweight | 307.295 |
| MonoisotopicMass | 307.027868 |
| CLogP | 3.8707 |
| CLogS | -4.9 |
| H Acceptors | 2 |
| TotalSurfaceArea | 222.59 |
| Relative PSA | 0.21097 |
| PolarSurfaceArea | 69.1 |
| Druglikeness | -9.0955 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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