2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
Formula:C19H12NO2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid is a drug-like molecule.
| MolName | 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid |
| MolecularFormula | C19H12NO2F3 |
| Smiles | OC(c1cc(/C=C/c2ccc(C(F)(F)F)cc2)nc2ccccc12)=O |
| InChI | InChI=1S/C19H12F3NO2/c20-19(21,22)13-8-5-12(6-9-13)7-10-14-11-16(18(24)25)15-3-1-2-4-17(15)23-14/h1-11H,(H,24,25) |
| InChIK | JCRASQJMMYWKLI-UHFFFAOYSA-N |
| TotalMolweight | 343.303 |
| Molweight | 343.303 |
| MonoisotopicMass | 343.082013 |
| CLogP | 4.57 |
| CLogS | -5.273 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 246.44 |
| Relative PSA | 0.15058 |
| PolarSurfaceArea | 50.19 |
| Druglikeness | -8.4005 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid | 2 - 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
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