4-[(Z)-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]methyl]benzoic acid
Formula:C14H9N3O2ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
4-[(Z)-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C14H9N3O2ClF3 |
| Smiles | OC(c1ccc(/C=N\Nc(ncc(C(F)(F)F)c2)c2Cl)cc1)=O |
| InChI | InChI=1S/C14H9ClF3N3O2/c15-11-5-10(14(16,17)18)7-19-12(11)21-20-6-8-1-3-9(4-2-8)13(22)23/h1-7H,(H,19,21)(H,22,23) |
| InChIK | XPYISUSPQPYMSS-UHFFFAOYSA-N |
| TotalMolweight | 343.691 |
| Molweight | 343.691 |
| MonoisotopicMass | 343.033538 |
| CLogP | 4.9604 |
| CLogS | -4.406 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 236.98 |
| Relative PSA | 0.25352 |
| PolarSurfaceArea | 74.58 |
| Druglikeness | -5.2817 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]methyl]benzoic acid
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