4-[(E)-2-quinolin-2-ylethenyl]benzoic acid
Formula:C18H13NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-quinolin-2-ylethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-quinolin-2-ylethenyl]benzoic acid |
| MolecularFormula | C18H13NO2 |
| Smiles | OC(c1ccc(/C=C/c2nc3ccccc3cc2)cc1)=O |
| InChI | InChI=1S/C18H13NO2/c20-18(21)15-8-5-13(6-9-15)7-11-16-12-10-14-3-1-2-4-17(14)19-16/h1-12H,(H,20,21) |
| InChIK | BYCHJWRZXPXCKH-UHFFFAOYSA-N |
| TotalMolweight | 275.306 |
| Molweight | 275.306 |
| MonoisotopicMass | 275.094629 |
| CLogP | 3.7217 |
| CLogS | -4.495 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 216.98 |
| Relative PSA | 0.17103 |
| PolarSurfaceArea | 50.19 |
| Druglikeness | -1.2105 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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