4-trimethylammoniobutanoate   

GtoPdb Ligand ID: 6605

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 40.13
Molecular weight 145.11
XLogP -0.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES [O-]C(=O)CCC[N+](C)(C)C
Isomeric SMILES [O-]C(=O)CCC[N+](C)(C)C
InChI InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3
InChI Key JHPNVNIEXXLNTR-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
4-trimethylazaniumylbutanoate
Database Links
CAS Registry No. 407-64-7 (source: Scifinder)
ChEBI CHEBI:16244
ChEMBL Ligand CHEMBL2074645
GtoPdb PubChem SID 178103218
PubChem CID 725
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