2-(azepan-1-ium-1-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
Formula:C16H21N3OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(azepan-1-ium-1-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(azepan-1-ium-1-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide |
| MolecularFormula | C16H21N3OF3 |
| Smiles | O=C(C[NH+]1CCCCCC1)N/N=C\c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C16H20F3N3O/c17-16(18,19)14-7-5-6-13(10-14)11-20-21-15(23)12-22-8-3-1-2-4-9-22/h5-7,10-11H,1-4,8-9,12H2,(H,21,23)/p+1 |
| InChIK | RYWJWRIYQFEGMY-UHFFFAOYSA-O |
| TotalMolweight | 328.357 |
| Molweight | 328.357 |
| MonoisotopicMass | 328.163671 |
| CLogP | 1.2649 |
| CLogS | -3.678 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 263.85 |
| Relative PSA | 0.20315 |
| PolarSurfaceArea | 45.9 |
| Druglikeness | -8.5041 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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