(E)-1-(2,5-dichlorothiophen-3-yl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
Formula:C14H8NO2Cl2F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-1-(2,5-dichlorothiophen-3-yl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(2,5-dichlorothiophen-3-yl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one |
| MolecularFormula | C14H8NO2Cl2F3S |
| Smiles | O=C(/C=C/Nc(cc1)ccc1OC(F)(F)F)c(cc(s1)Cl)c1Cl |
| InChI | InChI=1S/C14H8Cl2F3NO2S/c15-12-7-10(13(16)23-12)11(21)5-6-20-8-1-3-9(4-2-8)22-14(17,18)19/h1-7,20H |
| InChIK | MVFZXJBOCMIMKP-UHFFFAOYSA-N |
| TotalMolweight | 382.189 |
| Molweight | 382.189 |
| MonoisotopicMass | 380.960487 |
| CLogP | 4.9793 |
| CLogS | -6.215 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 254.97 |
| Relative PSA | 0.21516 |
| PolarSurfaceArea | 66.57 |
| Druglikeness | -6.0415 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 3-halo-enone |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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