2,4-dinitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
Formula:C14H9N5O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline is not a drug-like molecule.
| MolName | 2,4-dinitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline |
| MolecularFormula | C14H9N5O8 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c(cc1OCOc1c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C14H9N5O8/c20-17(21)9-1-2-10(12(4-9)19(24)25)16-15-6-8-3-13-14(27-7-26-13)5-11(8)18(22)23/h1-6,16H,7H2 |
| InChIK | RIPBCLRGAMLVAF-UHFFFAOYSA-N |
| TotalMolweight | 375.252 |
| Molweight | 375.252 |
| MonoisotopicMass | 375.045115 |
| CLogP | 2.1875 |
| CLogS | -5.24 |
| H Acceptors | 13 |
| H Donors | 1 |
| TotalSurfaceArea | 260.51 |
| Relative PSA | 0.51526 |
| PolarSurfaceArea | 180.31 |
| Druglikeness | -3.3425 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| AcidicOxygens | 3 |
| StereoCon |
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1 - 2,4-dinitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline | 2 - 2,4-dinitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
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