N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
Formula:C16H11N3O6Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide |
| MolecularFormula | C16H11N3O6Br2 |
| Smiles | [O-][N+](c(cc1)cc(Br)c1OCC(N/N=C\c(cc1OCOc1c1)c1Br)=O)=O |
| InChI | InChI=1S/C16H11Br2N3O6/c17-11-5-15-14(26-8-27-15)3-9(11)6-19-20-16(22)7-25-13-2-1-10(21(23)24)4-12(13)18/h1-6H,7-8H2,(H,20,22) |
| InChIK | BSOROMBXGDWFKC-UHFFFAOYSA-N |
| TotalMolweight | 501.086 |
| Molweight | 501.086 |
| MonoisotopicMass | 498.901459 |
| CLogP | 3.4167 |
| CLogS | -6.34 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 291.94 |
| Relative PSA | 0.33031 |
| PolarSurfaceArea | 114.97 |
| Druglikeness | -2.7684 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| 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 - N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide | 2 - N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
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