4-[(E)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]benzoic acid
Formula:C21H12NO3F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
4-[(E)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]benzoic acid |
| MolecularFormula | C21H12NO3F3 |
| Smiles | N#C/C(/c(cc1)ccc1C(O)=O)=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 |
| InChI | InChI=1S/C21H12F3NO3/c22-21(23,24)17-3-1-2-15(10-17)19-9-8-18(28-19)11-16(12-25)13-4-6-14(7-5-13)20(26)27/h1-11H,(H,26,27) |
| InChIK | PXYQPPOZBGEJJA-UHFFFAOYSA-N |
| TotalMolweight | 383.324 |
| Molweight | 383.324 |
| MonoisotopicMass | 383.076928 |
| CLogP | 4.6049 |
| CLogS | -5.88 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 282.45 |
| Relative PSA | 0.19051 |
| PolarSurfaceArea | 74.23 |
| Druglikeness | -10.629 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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