2-(azocan-1-ium-1-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide
Formula:C14H21N4O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-(azocan-1-ium-1-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(azocan-1-ium-1-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide |
| MolecularFormula | C14H21N4O4 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(C[NH+]2CCCCCCC2)=O)o1)=O |
| InChI | InChI=1S/C14H20N4O4/c19-13(11-17-8-4-2-1-3-5-9-17)16-15-10-12-6-7-14(22-12)18(20)21/h6-7,10H,1-5,8-9,11H2,(H,16,19)/p+1 |
| InChIK | RULSHZZKCOFTTF-UHFFFAOYSA-O |
| TotalMolweight | 309.345 |
| Molweight | 309.345 |
| MonoisotopicMass | 309.156281 |
| CLogP | 1.0701 |
| CLogS | -3.837 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 261.51 |
| Relative PSA | 0.37524 |
| PolarSurfaceArea | 104.86 |
| Druglikeness | -2.2711 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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