2-(2-bromo-4-chlorophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
Formula:C16H11N3O6BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-(2-bromo-4-chlorophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(2-bromo-4-chlorophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide |
| MolecularFormula | C16H11N3O6BrCl |
| Smiles | [O-][N+](c1c(/C=N\NC(COc(ccc(Cl)c2)c2Br)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C16H11BrClN3O6/c17-11-4-10(18)1-2-13(11)25-7-16(22)20-19-6-9-3-14-15(27-8-26-14)5-12(9)21(23)24/h1-6H,7-8H2,(H,20,22) |
| InChIK | IEXBKGLZHBGVPA-UHFFFAOYSA-N |
| TotalMolweight | 456.635 |
| Molweight | 456.635 |
| MonoisotopicMass | 454.951975 |
| CLogP | 3.2975 |
| CLogS | -6.242 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 288.73 |
| Relative PSA | 0.33398 |
| PolarSurfaceArea | 114.97 |
| Druglikeness | -2.7218 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(2-bromo-4-chlorophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide | 2 - 2-(2-bromo-4-chlorophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
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