3-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline
Formula:C17H12N4O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline is a drug-like molecule.
| MolName | 3-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline |
| MolecularFormula | C17H12N4O5 |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\Nc2cccc([N+]([O-])=O)c2)o1)=O |
| InChI | InChI=1S/C17H12N4O5/c22-20(23)14-6-4-12(5-7-14)17-9-8-16(26-17)11-18-19-13-2-1-3-15(10-13)21(24)25/h1-11,19H |
| InChIK | QOIHITPXEBSSDE-UHFFFAOYSA-N |
| TotalMolweight | 352.305 |
| Molweight | 352.305 |
| MonoisotopicMass | 352.080771 |
| CLogP | 3.9366 |
| CLogS | -5.529 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 266.03 |
| Relative PSA | 0.36808 |
| PolarSurfaceArea | 129.17 |
| Druglikeness | -0.77506 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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