2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline-4-carboxylic acid
Formula:C18H8NO2F5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline-4-carboxylic acid is a drug-like molecule.
| MolName | 2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline-4-carboxylic acid |
| MolecularFormula | C18H8NO2F5 |
| Smiles | OC(c1cc(/C=C/c(c(F)c(c(F)c2F)F)c2F)nc2ccccc12)=O |
| InChI | InChI=1S/C18H8F5NO2/c19-13-10(14(20)16(22)17(23)15(13)21)6-5-8-7-11(18(25)26)9-3-1-2-4-12(9)24-8/h1-7H,(H,25,26) |
| InChIK | FQKVNIYRHFIDMQ-UHFFFAOYSA-N |
| TotalMolweight | 365.257 |
| Molweight | 365.257 |
| MonoisotopicMass | 365.047519 |
| CLogP | 4.2257 |
| CLogS | -6.065 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 248.73 |
| Relative PSA | 0.1492 |
| PolarSurfaceArea | 50.19 |
| Druglikeness | -2.5505 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polyhalo aromatic ring |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline-4-carboxylic acid | 2 - 2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline-4-carboxylic acid
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