4-[(E)-1-cyano-2-(4-phenylsulfanylphenyl)ethenyl]benzoic acid
Formula:C22H15NO2S
Mutagenic:none
Tumorigenic:low
Reproductive Effective:high
4-[(E)-1-cyano-2-(4-phenylsulfanylphenyl)ethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-1-cyano-2-(4-phenylsulfanylphenyl)ethenyl]benzoic acid |
| MolecularFormula | C22H15NO2S |
| Smiles | N#C/C(/c(cc1)ccc1C(O)=O)=C/c(cc1)ccc1Sc1ccccc1 |
| InChI | InChI=1S/C22H15NO2S/c23-15-19(17-8-10-18(11-9-17)22(24)25)14-16-6-12-21(13-7-16)26-20-4-2-1-3-5-20/h1-14H,(H,24,25) |
| InChIK | KHKYDHDIWHZDEL-UHFFFAOYSA-N |
| TotalMolweight | 357.432 |
| Molweight | 357.432 |
| MonoisotopicMass | 357.082349 |
| CLogP | 4.6388 |
| CLogS | -5.428 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 280.79 |
| Relative PSA | 0.20368 |
| PolarSurfaceArea | 86.39 |
| Druglikeness | -4.3583 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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