4-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzenesulfonic acid
Formula:C11H9N3O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzenesulfonic acid is a drug-like molecule.
| MolName | 4-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzenesulfonic acid |
| MolecularFormula | C11H9N3O6S |
| Smiles | [O-][N+](c1ccc(/C=N\Nc(cc2)ccc2S(O)(=O)=O)o1)=O |
| InChI | InChI=1S/C11H9N3O6S/c15-14(16)11-6-3-9(20-11)7-12-13-8-1-4-10(5-2-8)21(17,18)19/h1-7,13H,(H,17,18,19) |
| InChIK | AIGSETDVXLDSNU-UHFFFAOYSA-N |
| TotalMolweight | 311.273 |
| Molweight | 311.273 |
| MonoisotopicMass | 311.021207 |
| CLogP | 1.2301 |
| CLogS | -2.422 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 217.53 |
| Relative PSA | 0.50191 |
| PolarSurfaceArea | 146.1 |
| Druglikeness | -0.29125 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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