3,5,6-trichloro-4-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
Formula:C14H7N4O6Cl3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
3,5,6-trichloro-4-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]pyridine-2-carboxylic acid is a drug-like molecule.
| MolName | 3,5,6-trichloro-4-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]pyridine-2-carboxylic acid |
| MolecularFormula | C14H7N4O6Cl3 |
| Smiles | [O-][N+](c1c(/C=N\Nc(c(Cl)c(C(O)=O)nc2Cl)c2Cl)cc2OCOc2c1)=O |
| InChI | InChI=1S/C14H7Cl3N4O6/c15-9-11(10(16)13(17)19-12(9)14(22)23)20-18-3-5-1-7-8(27-4-26-7)2-6(5)21(24)25/h1-3H,4H2,(H,19,20)(H,22,23) |
| InChIK | PMXBAQJYQCCHHQ-UHFFFAOYSA-N |
| TotalMolweight | 433.591 |
| Molweight | 433.591 |
| MonoisotopicMass | 431.943117 |
| CLogP | 4.3139 |
| CLogS | -5.533 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 282.29 |
| Relative PSA | 0.39144 |
| PolarSurfaceArea | 138.86 |
| Druglikeness | -3.3073 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 3,5,6-trichloro-4-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]pyridine-2-carboxylic acid | 2 - 3,5,6-trichloro-4-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
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