2-(1,3-benzodioxol-5-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide
Formula:C14H11N3O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide |
| MolecularFormula | C14H11N3O6 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(Cc(cc2)cc3c2OCO3)=O)o1)=O |
| InChI | InChI=1S/C14H11N3O6/c18-13(6-9-1-3-11-12(5-9)22-8-21-11)16-15-7-10-2-4-14(23-10)17(19)20/h1-5,7H,6,8H2,(H,16,18) |
| InChIK | JCQLVWVLAIHTGL-UHFFFAOYSA-N |
| TotalMolweight | 317.256 |
| Molweight | 317.256 |
| MonoisotopicMass | 317.064787 |
| CLogP | 1.9296 |
| CLogS | -5.064 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 234.37 |
| Relative PSA | 0.42898 |
| PolarSurfaceArea | 118.88 |
| Druglikeness | 3.0201 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide | 2 - 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide
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