(E)-2-(thiophene-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
Formula:C15H8NOF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(thiophene-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(thiophene-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C15H8NOF3S |
| Smiles | N#C/C(/C(c1cscc1)=O)=C\c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C15H8F3NOS/c16-15(17,18)13-3-1-10(2-4-13)7-12(8-19)14(20)11-5-6-21-9-11/h1-7,9H |
| InChIK | OHEXUKPPBIACTR-UHFFFAOYSA-N |
| TotalMolweight | 307.295 |
| Molweight | 307.295 |
| MonoisotopicMass | 307.027868 |
| CLogP | 3.7885 |
| CLogS | -4.79 |
| H Acceptors | 2 |
| TotalSurfaceArea | 222.59 |
| Relative PSA | 0.21097 |
| PolarSurfaceArea | 69.1 |
| Druglikeness | -10.58 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57143 |
| 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 | 4 |
| StereoCon |
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