(E)-3-phenyl-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile
Formula:C21H12NOF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-phenyl-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-phenyl-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile |
| MolecularFormula | C21H12NOF3S |
| Smiles | N#C/C(/C(c1cc(-c2ccccc2)c(C(F)(F)F)s1)=O)=C\c1ccccc1 |
| InChI | InChI=1S/C21H12F3NOS/c22-21(23,24)20-17(15-9-5-2-6-10-15)12-18(27-20)19(26)16(13-25)11-14-7-3-1-4-8-14/h1-12H |
| InChIK | YLJNCFXEXKCHKC-UHFFFAOYSA-N |
| TotalMolweight | 383.392 |
| Molweight | 383.392 |
| MonoisotopicMass | 383.059168 |
| CLogP | 5.6121 |
| CLogS | -7.096 |
| H Acceptors | 2 |
| TotalSurfaceArea | 282.35 |
| Relative PSA | 0.16632 |
| PolarSurfaceArea | 69.1 |
| Druglikeness | -9.5445 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| StereoCon |
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