4-[(2Z)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]benzoic acid
Formula:C14H9N2O2Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(2Z)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]benzoic acid is not a drug-like molecule.
| MolName | 4-[(2Z)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]benzoic acid |
| MolecularFormula | C14H9N2O2Cl3 |
| Smiles | OC(c(cc1)ccc1N/N=C\c(c(Cl)c(cc1)Cl)c1Cl)=O |
| InChI | InChI=1S/C14H9Cl3N2O2/c15-11-5-6-12(16)13(17)10(11)7-18-19-9-3-1-8(2-4-9)14(20)21/h1-7,19H,(H,20,21) |
| InChIK | GXBQQIAKOZIWRT-UHFFFAOYSA-N |
| TotalMolweight | 343.596 |
| Molweight | 343.596 |
| MonoisotopicMass | 341.972959 |
| CLogP | 6.144 |
| CLogS | -5.37 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 239.6 |
| Relative PSA | 0.20497 |
| PolarSurfaceArea | 61.69 |
| Druglikeness | 1.9083 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(2Z)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]benzoic acid | 2 - 4-[(2Z)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]benzoic acid
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