3-bromo-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
Formula:C12H8N3O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-bromo-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is a drug-like molecule.
| MolName | 3-bromo-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide |
| MolecularFormula | C12H8N3O4Br |
| Smiles | [O-][N+](c1ccc(/C=N/NC(c2cccc(Br)c2)=O)o1)=O |
| InChI | InChI=1S/C12H8BrN3O4/c13-9-3-1-2-8(6-9)12(17)15-14-7-10-4-5-11(20-10)16(18)19/h1-7H,(H,15,17) |
| InChIK | TXWFUCUZAFDVNZ-UHFFFAOYSA-N |
| TotalMolweight | 338.117 |
| Molweight | 338.117 |
| MonoisotopicMass | 336.969818 |
| CLogP | 2.5453 |
| CLogS | -5.222 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 218.98 |
| Relative PSA | 0.3678 |
| PolarSurfaceArea | 100.42 |
| Druglikeness | 1.2802 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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