2-(azocan-1-ium-1-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
Formula:C17H23N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(azocan-1-ium-1-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(azocan-1-ium-1-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide |
| MolecularFormula | C17H23N4O5 |
| Smiles | [O-][N+](c1c(/C=N\NC(C[NH+]2CCCCCCC2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C17H22N4O5/c22-17(11-20-6-4-2-1-3-5-7-20)19-18-10-13-8-15-16(26-12-25-15)9-14(13)21(23)24/h8-10H,1-7,11-12H2,(H,19,22)/p+1 |
| InChIK | KFGOFEDJRINGGR-UHFFFAOYSA-O |
| TotalMolweight | 363.393 |
| Molweight | 363.393 |
| MonoisotopicMass | 363.166846 |
| CLogP | 1.6414 |
| CLogS | -4.341 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 292.08 |
| Relative PSA | 0.35614 |
| PolarSurfaceArea | 110.18 |
| Druglikeness | -6.2795 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(azocan-1-ium-1-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide | 2 - 2-(azocan-1-ium-1-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
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