3,5,6-trichloro-4-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
Formula:C13H7N4O4Cl3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
3,5,6-trichloro-4-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid is a drug-like molecule.
| MolName | 3,5,6-trichloro-4-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid |
| MolecularFormula | C13H7N4O4Cl3 |
| Smiles | [O-][N+](c1c(/C=N\Nc(c(Cl)c(C(O)=O)nc2Cl)c2Cl)cccc1)=O |
| InChI | InChI=1S/C13H7Cl3N4O4/c14-8-10(9(15)12(16)18-11(8)13(21)22)19-17-5-6-3-1-2-4-7(6)20(23)24/h1-5H,(H,18,19)(H,21,22) |
| InChIK | FTDLVUSGLUIVTD-UHFFFAOYSA-N |
| TotalMolweight | 389.582 |
| Molweight | 389.582 |
| MonoisotopicMass | 387.953287 |
| CLogP | 4.2025 |
| CLogS | -4.822 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 262.03 |
| Relative PSA | 0.34538 |
| PolarSurfaceArea | 120.4 |
| Druglikeness | -3.2503 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 3,5,6-trichloro-4-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid | 2 - 3,5,6-trichloro-4-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
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