3,5,6-trichloro-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]pyridine-2-carboxylic acid
Formula:C11H6N3O2Cl3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
3,5,6-trichloro-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]pyridine-2-carboxylic acid is a drug-like molecule.
| MolName | 3,5,6-trichloro-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]pyridine-2-carboxylic acid |
| MolecularFormula | C11H6N3O2Cl3S |
| Smiles | OC(c(nc(c(Cl)c1N/N=C\c2cccs2)Cl)c1Cl)=O |
| InChI | InChI=1S/C11H6Cl3N3O2S/c12-6-8(17-15-4-5-2-1-3-20-5)7(13)10(14)16-9(6)11(18)19/h1-4H,(H,16,17)(H,18,19) |
| InChIK | WFHHMEWVVOXYQB-UHFFFAOYSA-N |
| TotalMolweight | 350.613 |
| Molweight | 350.613 |
| MonoisotopicMass | 348.924628 |
| CLogP | 4.9907 |
| CLogS | -4.372 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 234.3 |
| Relative PSA | 0.34332 |
| PolarSurfaceArea | 102.82 |
| Druglikeness | 3.9156 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3,5,6-trichloro-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]pyridine-2-carboxylic acid | 2 - 3,5,6-trichloro-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]pyridine-2-carboxylic acid
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