homoquinolinic acid   Click here for help

GtoPdb Ligand ID: 4216

Synonyms: HQA
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 87.49
Molecular weight 181.04
XLogP -2.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)Cc1cccnc1C(=O)O
Isomeric SMILES OC(=O)Cc1cccnc1C(=O)O
InChI InChI=1S/C8H7NO4/c10-6(11)4-5-2-1-3-9-7(5)8(12)13/h1-3H,4H2,(H,10,11)(H,12,13)
InChI Key HQPMJFFEXJELOQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(carboxymethyl)pyridine-2-carboxylic acid
Synonyms Click here for help
HQA
Database Links Click here for help
CAS Registry No. 490-75-5 (source: Scifinder)
ChEMBL Ligand CHEMBL280828
GtoPdb PubChem SID 178101033
PubChem CID 3080554
RCSB PDB Ligand QM1
Search Google for chemical match using the InChIKey HQPMJFFEXJELOQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HQPMJFFEXJELOQ
UniChem Compound Search for chemical match using the InChIKey HQPMJFFEXJELOQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HQPMJFFEXJELOQ-UHFFFAOYSA-N
Wikipedia Homoquinolinic_acid

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Tocris
Homoquinolinic acid
Cat. No. 0197