2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid
Formula:C12H9N3O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid |
| MolecularFormula | C12H9N3O5 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc(cccc2)c2C(O)=O)o1)=O |
| InChI | InChI=1S/C12H9N3O5/c16-12(17)9-3-1-2-4-10(9)14-13-7-8-5-6-11(20-8)15(18)19/h1-7,14H,(H,16,17) |
| InChIK | DWNGCZAYWJSUBG-UHFFFAOYSA-N |
| TotalMolweight | 275.219 |
| Molweight | 275.219 |
| MonoisotopicMass | 275.054222 |
| CLogP | 2.9445 |
| CLogS | -3.829 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 206.7 |
| Relative PSA | 0.45302 |
| PolarSurfaceArea | 120.65 |
| Druglikeness | 0.83688 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid | 2 - 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid
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