(E)-3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile
Formula:C21H11NOClF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile |
| MolecularFormula | C21H11NOClF3S |
| Smiles | N#C/C(/C(c1cc(-c2ccccc2)c(C(F)(F)F)s1)=O)=C\c1cccc(Cl)c1 |
| InChI | InChI=1S/C21H11ClF3NOS/c22-16-8-4-5-13(10-16)9-15(12-26)19(27)18-11-17(14-6-2-1-3-7-14)20(28-18)21(23,24)25/h1-11H |
| InChIK | AYBKHLWQKIGBDB-UHFFFAOYSA-N |
| TotalMolweight | 417.837 |
| Molweight | 417.837 |
| MonoisotopicMass | 417.020195 |
| CLogP | 6.2181 |
| CLogS | -7.832 |
| H Acceptors | 2 |
| TotalSurfaceArea | 297.77 |
| Relative PSA | 0.15771 |
| PolarSurfaceArea | 69.1 |
| Druglikeness | -9.4775 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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