2-(azocan-1-ium-1-yl)-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]acetamide
Formula:C16H22N3OBrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(azocan-1-ium-1-yl)-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(azocan-1-ium-1-yl)-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]acetamide |
| MolecularFormula | C16H22N3OBrF |
| Smiles | O=C(C[NH+]1CCCCCCC1)N/N=C\c(cc1)cc(Br)c1F |
| InChI | InChI=1S/C16H21BrFN3O/c17-14-10-13(6-7-15(14)18)11-19-20-16(22)12-21-8-4-2-1-3-5-9-21/h6-7,10-11H,1-5,8-9,12H2,(H,20,22)/p+1 |
| InChIK | QMBRENJLQGZJFC-UHFFFAOYSA-O |
| TotalMolweight | 371.273 |
| Molweight | 371.273 |
| MonoisotopicMass | 370.093026 |
| CLogP | 2.6184 |
| CLogS | -4.318 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 273.13 |
| Relative PSA | 0.19624 |
| PolarSurfaceArea | 45.9 |
| Druglikeness | -4.4441 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-(azocan-1-ium-1-yl)-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]acetamide | 2 - 2-(azocan-1-ium-1-yl)-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]acetamide
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