(E)-2-(4-chlorophenyl)sulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile
Formula:C16H8NO2Cl2F3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-2-(4-chlorophenyl)sulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(4-chlorophenyl)sulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C16H8NO2Cl2F3S |
| Smiles | N#C/C(/S(c(cc1)ccc1Cl)(=O)=O)=C\c(ccc(C(F)(F)F)c1)c1Cl |
| InChI | InChI=1S/C16H8Cl2F3NO2S/c17-12-3-5-13(6-4-12)25(23,24)14(9-22)7-10-1-2-11(8-15(10)18)16(19,20)21/h1-8H |
| InChIK | PQSDNSOFCQLFSA-UHFFFAOYSA-N |
| TotalMolweight | 406.211 |
| Molweight | 406.211 |
| MonoisotopicMass | 404.960487 |
| CLogP | 4.4698 |
| CLogS | -6.493 |
| H Acceptors | 3 |
| TotalSurfaceArea | 268.32 |
| Relative PSA | 0.15705 |
| PolarSurfaceArea | 66.31 |
| Druglikeness | -10.186 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| StereoCon |
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