4-[(E)-1-cyano-2-[2-[(4-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid
Formula:C23H16NO3F
Mutagenic:none
Tumorigenic:low
Reproductive Effective:high
4-[(E)-1-cyano-2-[2-[(4-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-1-cyano-2-[2-[(4-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid |
| MolecularFormula | C23H16NO3F |
| Smiles | N#C/C(/c(cc1)ccc1C(O)=O)=C/c(cccc1)c1OCc(cc1)ccc1F |
| InChI | InChI=1S/C23H16FNO3/c24-21-11-5-16(6-12-21)15-28-22-4-2-1-3-19(22)13-20(14-25)17-7-9-18(10-8-17)23(26)27/h1-13H,15H2,(H,26,27) |
| InChIK | OPADABTVHJFTSQ-UHFFFAOYSA-N |
| TotalMolweight | 373.382 |
| Molweight | 373.382 |
| MonoisotopicMass | 373.111422 |
| CLogP | 4.2666 |
| CLogS | -5.297 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 293.41 |
| Relative PSA | 0.16939 |
| PolarSurfaceArea | 70.32 |
| Druglikeness | -6.31 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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