N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2H-tetrazol-5-amine
Formula:C9H7N7O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2H-tetrazol-5-amine is not a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2H-tetrazol-5-amine |
| MolecularFormula | C9H7N7O4 |
| Smiles | [O-][N+](c1c(/C=N\Nc2n[nH]nn2)cc2OCOc2c1)=O |
| InChI | InChI=1S/C9H7N7O4/c17-16(18)6-2-8-7(19-4-20-8)1-5(6)3-10-11-9-12-14-15-13-9/h1-3H,4H2,(H2,11,12,13,14,15) |
| InChIK | HWLNTUBXIGENAD-UHFFFAOYSA-N |
| TotalMolweight | 277.2 |
| Molweight | 277.2 |
| MonoisotopicMass | 277.055953 |
| CLogP | 2.0236 |
| CLogS | -3.728 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 199.02 |
| Relative PSA | 0.60441 |
| PolarSurfaceArea | 143.13 |
| Druglikeness | -7.0784 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2H-tetrazol-5-amine | 2 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2H-tetrazol-5-amine
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