4-[(E)-1-cyano-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)ethenyl]benzoic acid
Formula:C20H17N2O2F
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
4-[(E)-1-cyano-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)ethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-1-cyano-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)ethenyl]benzoic acid |
| MolecularFormula | C20H17N2O2F |
| Smiles | N#C/C(/c(cc1)ccc1C(O)=O)=C/c(ccc(N1CCCC1)c1)c1F |
| InChI | InChI=1S/C20H17FN2O2/c21-19-12-18(23-9-1-2-10-23)8-7-16(19)11-17(13-22)14-3-5-15(6-4-14)20(24)25/h3-8,11-12H,1-2,9-10H2,(H,24,25) |
| InChIK | PQHVTRWUZBETAN-UHFFFAOYSA-N |
| TotalMolweight | 336.365 |
| Molweight | 336.365 |
| MonoisotopicMass | 336.127406 |
| CLogP | 3.4095 |
| CLogS | -4.678 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 261.73 |
| Relative PSA | 0.16525 |
| PolarSurfaceArea | 64.33 |
| Druglikeness | -3.5062 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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