2-(azepan-1-ium-1-yl)-N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]acetamide
Formula:C13H19N3OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(azepan-1-ium-1-yl)-N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(azepan-1-ium-1-yl)-N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]acetamide |
| MolecularFormula | C13H19N3OBrS |
| Smiles | O=C(C[NH+]1CCCCCC1)N/N=C\c1cc(Br)cs1 |
| InChI | InChI=1S/C13H18BrN3OS/c14-11-7-12(19-10-11)8-15-16-13(18)9-17-5-3-1-2-4-6-17/h7-8,10H,1-6,9H2,(H,16,18)/p+1 |
| InChIK | NBODJSOWLCUPBF-UHFFFAOYSA-O |
| TotalMolweight | 345.284 |
| Molweight | 345.284 |
| MonoisotopicMass | 344.043218 |
| CLogP | 1.0084 |
| CLogS | -3.744 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 248.96 |
| Relative PSA | 0.29708 |
| PolarSurfaceArea | 74.14 |
| Druglikeness | -5.4918 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-(azepan-1-ium-1-yl)-N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]acetamide | 2 - 2-(azepan-1-ium-1-yl)-N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]acetamide
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