[(E)-[amino(pyridin-2-yl)methylidene]amino] 5-nitrothiophene-3-carboxylate
Formula:C11H8N4O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino(pyridin-2-yl)methylidene]amino] 5-nitrothiophene-3-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-2-yl)methylidene]amino] 5-nitrothiophene-3-carboxylate |
| MolecularFormula | C11H8N4O4S |
| Smiles | N/C(/c1ncccc1)=N/OC(c1csc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C11H8N4O4S/c12-10(8-3-1-2-4-13-8)14-19-11(16)7-5-9(15(17)18)20-6-7/h1-6H,(H2,12,14) |
| InChIK | BAXXMIGKVXUCOS-UHFFFAOYSA-N |
| TotalMolweight | 292.275 |
| Molweight | 292.275 |
| MonoisotopicMass | 292.026626 |
| CLogP | 1.1776 |
| CLogS | -3.275 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 210.63 |
| Relative PSA | 0.5297 |
| PolarSurfaceArea | 151.63 |
| Druglikeness | -6.318 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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