(E)-1-(3-chlorothiophen-2-yl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
Formula:C14H9NOClF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(3-chlorothiophen-2-yl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(3-chlorothiophen-2-yl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one |
| MolecularFormula | C14H9NOClF3S |
| Smiles | O=C(/C=C/Nc1cc(C(F)(F)F)ccc1)c(scc1)c1Cl |
| InChI | InChI=1S/C14H9ClF3NOS/c15-11-5-7-21-13(11)12(20)4-6-19-10-3-1-2-9(8-10)14(16,17)18/h1-8,19H |
| InChIK | SBEBWLLBZFFKBY-UHFFFAOYSA-N |
| TotalMolweight | 331.744 |
| Molweight | 331.744 |
| MonoisotopicMass | 331.004545 |
| CLogP | 3.7954 |
| CLogS | -5.31 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 229.55 |
| Relative PSA | 0.19543 |
| PolarSurfaceArea | 57.34 |
| Druglikeness | -4.7935 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 3-halo-enone |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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