2-[(Z)-(5-nitrofuran-2-yl)methylideneamino]isoindole-1,3-dione
Formula:C13H7N3O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-[(Z)-(5-nitrofuran-2-yl)methylideneamino]isoindole-1,3-dione is a drug-like molecule.
| MolName | 2-[(Z)-(5-nitrofuran-2-yl)methylideneamino]isoindole-1,3-dione |
| MolecularFormula | C13H7N3O5 |
| Smiles | [O-][N+](c1ccc(/C=N\N(C(c2c3cccc2)=O)C3=O)o1)=O |
| InChI | InChI=1S/C13H7N3O5/c17-12-9-3-1-2-4-10(9)13(18)15(12)14-7-8-5-6-11(21-8)16(19)20/h1-7H |
| InChIK | YEAOJLDHUQAMMW-UHFFFAOYSA-N |
| TotalMolweight | 285.215 |
| Molweight | 285.215 |
| MonoisotopicMass | 285.038572 |
| CLogP | 1.2702 |
| CLogS | -4.249 |
| H Acceptors | 8 |
| TotalSurfaceArea | 203.44 |
| Relative PSA | 0.42111 |
| PolarSurfaceArea | 108.7 |
| Druglikeness | 3.1855 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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