4-[(2Z)-2-benzylidenehydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid
Formula:C13H8N3O2Cl3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
4-[(2Z)-2-benzylidenehydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid is not a drug-like molecule.
| MolName | 4-[(2Z)-2-benzylidenehydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid |
| MolecularFormula | C13H8N3O2Cl3 |
| Smiles | OC(c(nc(c(Cl)c1N/N=C\c2ccccc2)Cl)c1Cl)=O |
| InChI | InChI=1S/C13H8Cl3N3O2/c14-8-10(9(15)12(16)18-11(8)13(20)21)19-17-6-7-4-2-1-3-5-7/h1-6H,(H,18,19)(H,20,21) |
| InChIK | NXRADMWKHAOTQJ-UHFFFAOYSA-N |
| TotalMolweight | 344.585 |
| Molweight | 344.585 |
| MonoisotopicMass | 342.968208 |
| CLogP | 5.1241 |
| CLogS | -4.362 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 238.36 |
| Relative PSA | 0.25206 |
| PolarSurfaceArea | 74.58 |
| Druglikeness | 1.9083 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(2Z)-2-benzylidenehydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid | 2 - 4-[(2Z)-2-benzylidenehydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid
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