2-(azocan-1-ium-1-yl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
Formula:C17H23N3OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(azocan-1-ium-1-yl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(azocan-1-ium-1-yl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide |
| MolecularFormula | C17H23N3OF3 |
| Smiles | O=C(C[NH+]1CCCCCCC1)N/N=C\c1c(C(F)(F)F)cccc1 |
| InChI | InChI=1S/C17H22F3N3O/c18-17(19,20)15-9-5-4-8-14(15)12-21-22-16(24)13-23-10-6-2-1-3-7-11-23/h4-5,8-9,12H,1-3,6-7,10-11,13H2,(H,22,24)/p+1 |
| InChIK | QNYBTGFEVCNYGJ-UHFFFAOYSA-O |
| TotalMolweight | 342.384 |
| Molweight | 342.384 |
| MonoisotopicMass | 342.179321 |
| CLogP | 2.6407 |
| CLogS | -3.948 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 277.61 |
| Relative PSA | 0.19308 |
| 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 | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 5 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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