2-morpholin-4-ium-4-yl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
Formula:C14H17N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-morpholin-4-ium-4-yl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-morpholin-4-ium-4-yl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide |
| MolecularFormula | C14H17N4O6 |
| Smiles | [O-][N+](c1c(/C=N\NC(C[NH+]2CCOCC2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C14H16N4O6/c19-14(8-17-1-3-22-4-2-17)16-15-7-10-5-12-13(24-9-23-12)6-11(10)18(20)21/h5-7H,1-4,8-9H2,(H,16,19)/p+1 |
| InChIK | HXEDJGVPROKRKA-UHFFFAOYSA-O |
| TotalMolweight | 337.311 |
| Molweight | 337.311 |
| MonoisotopicMass | 337.114811 |
| CLogP | -0.5848 |
| CLogS | -2.912 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 260.8 |
| Relative PSA | 0.43719 |
| PolarSurfaceArea | 119.41 |
| Druglikeness | -2.7729 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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