(E)-4,4,4-trifluoro-3-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylbut-2-enenitrile
Formula:C15H9N2OF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4,4,4-trifluoro-3-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylbut-2-enenitrile is a drug-like molecule.
| MolName | (E)-4,4,4-trifluoro-3-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylbut-2-enenitrile |
| MolecularFormula | C15H9N2OF3S |
| Smiles | N#C/C(/c1ccccc1)=C(\C(F)(F)F)/Sc(cccc1)[n+]1[O-] |
| InChI | InChI=1S/C15H9F3N2OS/c16-15(17,18)14(22-13-8-4-5-9-20(13)21)12(10-19)11-6-2-1-3-7-11/h1-9H |
| InChIK | UQQLMIABLLWDKN-UHFFFAOYSA-N |
| TotalMolweight | 322.309 |
| Molweight | 322.309 |
| MonoisotopicMass | 322.038767 |
| CLogP | 3.2104 |
| CLogS | -6.495 |
| H Acceptors | 3 |
| TotalSurfaceArea | 226.65 |
| Relative PSA | 0.19991 |
| PolarSurfaceArea | 74.55 |
| Druglikeness | -12.371 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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