2,6-dichloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyridine-4-carboxamide
Formula:C11H6N4O3Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
2,6-dichloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyridine-4-carboxamide is a drug-like molecule.
| MolName | 2,6-dichloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyridine-4-carboxamide |
| MolecularFormula | C11H6N4O3Cl2S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2cc(Cl)nc(Cl)c2)=O)s1)=O |
| InChI | InChI=1S/C11H6Cl2N4O3S/c12-8-3-6(4-9(13)15-8)11(18)16-14-5-7-1-2-10(21-7)17(19)20/h1-5H,(H,16,18) |
| InChIK | VQZRDOSQAZNPPO-UHFFFAOYSA-N |
| TotalMolweight | 345.166 |
| Molweight | 345.166 |
| MonoisotopicMass | 343.953765 |
| CLogP | 2.7421 |
| CLogS | -4.544 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 236.2 |
| Relative PSA | 0.41389 |
| PolarSurfaceArea | 128.41 |
| Druglikeness | 0.48846 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2,6-dichloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyridine-4-carboxamide | 2 - 2,6-dichloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyridine-4-carboxamide
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