muscarine   

GtoPdb Ligand ID: 3996

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 29.46
Molecular weight 174.15
XLogP -0.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC1CC(OC1C)C[N+](C)(C)C
Isomeric SMILES O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C
InChI InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1
InChI Key UQOFGTXDASPNLL-XHNCKOQMSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
{[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl}trimethylazanium
Database Links
CAS Registry No. 300-54-9 (source: Scifinder)
ChEBI CHEBI:7034
ChEMBL Ligand CHEMBL12587
GtoPdb PubChem SID 178100822
PubChem CID 9308
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Wikipedia Muscarine