guvacine   

GtoPdb Ligand ID: 4691

Comment: A pyridine alkaloid found in the Areca nut.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 49.33
Molecular weight 127.06
XLogP 0.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C1=CCCNC1
Isomeric SMILES OC(=O)C1=CCCNC1
InChI InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)
InChI Key QTDZOWFRBNTPQR-UHFFFAOYSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
1,2,5,6-tetrahydropyridine-3-carboxylic acid
Database Links
CAS Registry No. 498-96-4 (source: Scifinder)
ChEBI CHEBI:5576
ChEMBL Ligand CHEMBL76768
DrugBank Ligand DB08848
GtoPdb PubChem SID 178101404
PubChem CID 3532
Search Google for chemical match using the InChIKey QTDZOWFRBNTPQR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QTDZOWFRBNTPQR
Search UniChem for chemical match using the InChIKey QTDZOWFRBNTPQR-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QTDZOWFRBNTPQR
Wikipedia Guvacine