2-(azepan-1-ium-1-yl)-N-[(Z)-(2,4-difluorophenyl)methylideneamino]acetamide
Formula:C15H20N3OF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(azepan-1-ium-1-yl)-N-[(Z)-(2,4-difluorophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(azepan-1-ium-1-yl)-N-[(Z)-(2,4-difluorophenyl)methylideneamino]acetamide |
| MolecularFormula | C15H20N3OF2 |
| Smiles | O=C(C[NH+]1CCCCCC1)N/N=C\c(ccc(F)c1)c1F |
| InChI | InChI=1S/C15H19F2N3O/c16-13-6-5-12(14(17)9-13)10-18-19-15(21)11-20-7-3-1-2-4-8-20/h5-6,9-10H,1-4,7-8,11H2,(H,19,21)/p+1 |
| InChIK | CLXYVDDQIFPJEE-UHFFFAOYSA-O |
| TotalMolweight | 296.34 |
| Molweight | 296.34 |
| MonoisotopicMass | 296.157443 |
| CLogP | 0.6182 |
| CLogS | -3.528 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 247.09 |
| Relative PSA | 0.21693 |
| PolarSurfaceArea | 45.9 |
| Druglikeness | -2.6541 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-(azepan-1-ium-1-yl)-N-[(Z)-(2,4-difluorophenyl)methylideneamino]acetamide | 2 - 2-(azepan-1-ium-1-yl)-N-[(Z)-(2,4-difluorophenyl)methylideneamino]acetamide
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