2-[(E)-2-(2-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
Formula:C18H12NO2Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-(2-chlorophenyl)ethenyl]quinoline-4-carboxylic acid is a drug-like molecule.
| MolName | 2-[(E)-2-(2-chlorophenyl)ethenyl]quinoline-4-carboxylic acid |
| MolecularFormula | C18H12NO2Cl |
| Smiles | OC(c1cc(/C=C/c(cccc2)c2Cl)nc2ccccc12)=O |
| InChI | InChI=1S/C18H12ClNO2/c19-16-7-3-1-5-12(16)9-10-13-11-15(18(21)22)14-6-2-4-8-17(14)20-13/h1-11H,(H,21,22) |
| InChIK | IFPIKTQCRIGVNH-UHFFFAOYSA-N |
| TotalMolweight | 309.751 |
| Molweight | 309.751 |
| MonoisotopicMass | 309.055656 |
| CLogP | 4.3277 |
| CLogS | -5.231 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 232.4 |
| Relative PSA | 0.15968 |
| PolarSurfaceArea | 50.19 |
| Druglikeness | -1.0771 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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