(E)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1-phenylprop-2-en-1-one
Formula:C15H9NOClF3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(E)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1-phenylprop-2-en-1-one |
| MolecularFormula | C15H9NOClF3S |
| Smiles | O=C(/C=C/Sc(ncc(C(F)(F)F)c1)c1Cl)c1ccccc1 |
| InChI | InChI=1S/C15H9ClF3NOS/c16-12-8-11(15(17,18)19)9-20-14(12)22-7-6-13(21)10-4-2-1-3-5-10/h1-9H |
| InChIK | UESIGEZCOZMMKR-UHFFFAOYSA-N |
| TotalMolweight | 343.755 |
| Molweight | 343.755 |
| MonoisotopicMass | 343.004545 |
| CLogP | 3.9011 |
| CLogS | -4.71 |
| H Acceptors | 2 |
| TotalSurfaceArea | 238.4 |
| Relative PSA | 0.17408 |
| PolarSurfaceArea | 55.26 |
| Druglikeness | -6.6075 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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