2-(azepan-1-ium-1-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
Formula:C15H21N3OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(azepan-1-ium-1-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(azepan-1-ium-1-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide |
| MolecularFormula | C15H21N3OBr |
| Smiles | O=C(C[NH+]1CCCCCC1)N/N=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C15H20BrN3O/c16-14-7-5-13(6-8-14)11-17-18-15(20)12-19-9-3-1-2-4-10-19/h5-8,11H,1-4,9-10,12H2,(H,18,20)/p+1 |
| InChIK | BSTJTCYRDCEOBQ-UHFFFAOYSA-O |
| TotalMolweight | 339.256 |
| Molweight | 339.256 |
| MonoisotopicMass | 338.086798 |
| CLogP | 1.1418 |
| CLogS | -3.734 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 253.02 |
| Relative PSA | 0.21184 |
| PolarSurfaceArea | 45.9 |
| Druglikeness | -3.1041 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-(azepan-1-ium-1-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide | 2 - 2-(azepan-1-ium-1-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
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