4-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]benzoic acid
Formula:C18H13NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]benzoic acid |
| MolecularFormula | C18H13NO3 |
| Smiles | OC(c1ccc(/C=C/c(ccc2ccc3)nc2c3O)cc1)=O |
| InChI | InChI=1S/C18H13NO3/c20-16-3-1-2-13-9-11-15(19-17(13)16)10-6-12-4-7-14(8-5-12)18(21)22/h1-11,20H,(H,21,22) |
| InChIK | NKGXTAPQUUOJCZ-UHFFFAOYSA-N |
| TotalMolweight | 291.305 |
| Molweight | 291.305 |
| MonoisotopicMass | 291.089544 |
| CLogP | 3.376 |
| CLogS | -4.199 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 223.33 |
| Relative PSA | 0.22482 |
| PolarSurfaceArea | 70.42 |
| Druglikeness | -1.2105 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63636 |
| 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 | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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