4-[(E)-2-(5,7-dichloro-8-hydroxyquinolin-2-yl)ethenyl]benzoic acid
Formula:C18H11NO3Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(E)-2-(5,7-dichloro-8-hydroxyquinolin-2-yl)ethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-(5,7-dichloro-8-hydroxyquinolin-2-yl)ethenyl]benzoic acid |
| MolecularFormula | C18H11NO3Cl2 |
| Smiles | OC(c1ccc(/C=C/c2ccc(c(Cl)cc(Cl)c3O)c3n2)cc1)=O |
| InChI | InChI=1S/C18H11Cl2NO3/c19-14-9-15(20)17(22)16-13(14)8-7-12(21-16)6-3-10-1-4-11(5-2-10)18(23)24/h1-9,22H,(H,23,24) |
| InChIK | GCIXRJJXHZPDFP-UHFFFAOYSA-N |
| TotalMolweight | 360.195 |
| Molweight | 360.195 |
| MonoisotopicMass | 359.011598 |
| CLogP | 4.588 |
| CLogS | -5.671 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 254.17 |
| Relative PSA | 0.19754 |
| PolarSurfaceArea | 70.42 |
| Druglikeness | -1.0771 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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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1 - 4-[(E)-2-(5,7-dichloro-8-hydroxyquinolin-2-yl)ethenyl]benzoic acid | 2 - 4-[(E)-2-(5,7-dichloro-8-hydroxyquinolin-2-yl)ethenyl]benzoic acid
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