2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
Formula:C16H11N4O8Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide |
| MolecularFormula | C16H11N4O8Br |
| Smiles | [O-][N+](c1c(/C=N\NC(COc(ccc(Br)c2)c2[N+]([O-])=O)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C16H11BrN4O8/c17-10-1-2-13(12(4-10)21(25)26)27-7-16(22)19-18-6-9-3-14-15(29-8-28-14)5-11(9)20(23)24/h1-6H,7-8H2,(H,19,22) |
| InChIK | MOWZGDLJWYYMIP-UHFFFAOYSA-N |
| TotalMolweight | 467.187 |
| Molweight | 467.187 |
| MonoisotopicMass | 465.976027 |
| CLogP | 1.7699 |
| CLogS | -5.966 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 296.98 |
| Relative PSA | 0.42713 |
| PolarSurfaceArea | 160.79 |
| Druglikeness | -2.7684 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide | 2 - 2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
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