5-bromo-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
Formula:C17H10N3O6Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
5-bromo-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide is a drug-like molecule.
| MolName | 5-bromo-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide |
| MolecularFormula | C17H10N3O6Br |
| Smiles | [O-][N+](c1c(/C=N\NC(c2cc(cc(cc3)Br)c3o2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C17H10BrN3O6/c18-11-1-2-13-9(3-11)4-16(27-13)17(22)20-19-7-10-5-14-15(26-8-25-14)6-12(10)21(23)24/h1-7H,8H2,(H,20,22) |
| InChIK | ALDUIOTZJMFDIX-UHFFFAOYSA-N |
| TotalMolweight | 432.185 |
| Molweight | 432.185 |
| MonoisotopicMass | 430.975298 |
| CLogP | 3.6222 |
| CLogS | -6.909 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 273.84 |
| Relative PSA | 0.36715 |
| PolarSurfaceArea | 118.88 |
| Druglikeness | -2.2167 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-bromo-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide | 2 - 5-bromo-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
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