4-[(E)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethenyl]benzoic acid
Formula:C21H19N2O2F
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
4-[(E)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethenyl]benzoic acid |
| MolecularFormula | C21H19N2O2F |
| Smiles | N#C/C(/c(cc1)ccc1C(O)=O)=C/c(ccc(N1CCCCC1)c1)c1F |
| InChI | InChI=1S/C21H19FN2O2/c22-20-13-19(24-10-2-1-3-11-24)9-8-17(20)12-18(14-23)15-4-6-16(7-5-15)21(25)26/h4-9,12-13H,1-3,10-11H2,(H,25,26) |
| InChIK | ABRCEBSFUUOFKU-UHFFFAOYSA-N |
| TotalMolweight | 350.392 |
| Molweight | 350.392 |
| MonoisotopicMass | 350.143056 |
| CLogP | 3.7515 |
| CLogS | -4.948 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 275.49 |
| Relative PSA | 0.15699 |
| PolarSurfaceArea | 64.33 |
| Druglikeness | -4.9591 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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