4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]benzoic acid
Formula:C16H10NO2F
Mutagenic:none
Tumorigenic:low
Reproductive Effective:high
4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]benzoic acid |
| MolecularFormula | C16H10NO2F |
| Smiles | N#C/C(/c(cc1)ccc1F)=C/c(cc1)ccc1C(O)=O |
| InChI | InChI=1S/C16H10FNO2/c17-15-7-5-12(6-8-15)14(10-18)9-11-1-3-13(4-2-11)16(19)20/h1-9H,(H,19,20) |
| InChIK | QXJYDWJQKVGXCR-UHFFFAOYSA-N |
| TotalMolweight | 267.258 |
| Molweight | 267.258 |
| MonoisotopicMass | 267.069557 |
| CLogP | 2.9185 |
| CLogS | -3.956 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 209.89 |
| Relative PSA | 0.18915 |
| PolarSurfaceArea | 61.09 |
| Druglikeness | -6.2305 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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