isoguvacine   

GtoPdb Ligand ID: 4226

Compound class: Synthetic organic
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 -0.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C1=CCNCC1
Isomeric SMILES OC(=O)C1=CCNCC1
InChI InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
InChI Key KRVDMABBKYMBHG-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1,2,3,6-tetrahydropyridine-4-carboxylic acid
Database Links
CAS Registry No. 64603-90-3 (source: Scifinder)
ChEMBL Ligand CHEMBL39071
GtoPdb PubChem SID 178101043
PubChem CID 3765
Search Google for chemical match using the InChIKey KRVDMABBKYMBHG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KRVDMABBKYMBHG
Search UniChem for chemical match using the InChIKey KRVDMABBKYMBHG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KRVDMABBKYMBHG
Wikipedia Isoguvacine