3,5,6-trichloro-4-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyridine-2-carboxylic acid
Formula:C17H10N3O2Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
3,5,6-trichloro-4-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyridine-2-carboxylic acid is not a drug-like molecule.
| MolName | 3,5,6-trichloro-4-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyridine-2-carboxylic acid |
| MolecularFormula | C17H10N3O2Cl3 |
| Smiles | OC(c(nc(c(Cl)c1N/N=C\c2cccc3ccccc23)Cl)c1Cl)=O |
| InChI | InChI=1S/C17H10Cl3N3O2/c18-12-14(13(19)16(20)22-15(12)17(24)25)23-21-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H,22,23)(H,24,25) |
| InChIK | MKNOCYVBHZPZLM-UHFFFAOYSA-N |
| TotalMolweight | 394.644 |
| Molweight | 394.644 |
| MonoisotopicMass | 392.983858 |
| CLogP | 6.3185 |
| CLogS | -5.968 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 272.96 |
| Relative PSA | 0.22011 |
| PolarSurfaceArea | 74.58 |
| Druglikeness | 1.9083 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3,5,6-trichloro-4-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyridine-2-carboxylic acid | 2 - 3,5,6-trichloro-4-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyridine-2-carboxylic acid
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