N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-4-nitrobenzamide
Formula:C12H7N3O4Br2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-4-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-4-nitrobenzamide |
| MolecularFormula | C12H7N3O4Br2 |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c(o1)cc(Br)c1Br)=O)=O |
| InChI | InChI=1S/C12H7Br2N3O4/c13-10-5-9(21-11(10)14)6-15-16-12(18)7-1-3-8(4-2-7)17(19)20/h1-6H,(H,16,18) |
| InChIK | ZSGJVBWQSDOSAZ-UHFFFAOYSA-N |
| TotalMolweight | 417.013 |
| Molweight | 417.013 |
| MonoisotopicMass | 414.880329 |
| CLogP | 3.0165 |
| CLogS | -5.294 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 237.61 |
| Relative PSA | 0.33896 |
| PolarSurfaceArea | 100.42 |
| Druglikeness | -5.9966 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; 1,2-dihalo-alkene; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-4-nitrobenzamide | 2 - N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-4-nitrobenzamide
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