2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]aniline
Formula:C17H12N6O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]aniline is not a drug-like molecule.
| MolName | 2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]aniline |
| MolecularFormula | C17H12N6O6 |
| Smiles | [O-][N+](c1cccc(-n2c(/C=N\Nc(ccc([N+]([O-])=O)c3)c3[N+]([O-])=O)ccc2)c1)=O |
| InChI | InChI=1S/C17H12N6O6/c24-21(25)13-4-1-3-12(9-13)20-8-2-5-15(20)11-18-19-16-7-6-14(22(26)27)10-17(16)23(28)29/h1-11,19H |
| InChIK | OAMJKCRVRJCNMO-UHFFFAOYSA-N |
| TotalMolweight | 396.318 |
| Molweight | 396.318 |
| MonoisotopicMass | 396.081834 |
| CLogP | 2.315 |
| CLogS | -6.866 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 289.21 |
| Relative PSA | 0.41873 |
| PolarSurfaceArea | 166.78 |
| Druglikeness | -1.5467 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 3 |
| StereoCon |
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