5,7-dichlorokynurenic acid   Click here for help

GtoPdb Ligand ID: 2361

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 3
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 70.16
Molecular weight 256.96
XLogP 3.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cc(Cl)c2c(c1)[nH]c(cc2=O)C(=O)O
Isomeric SMILES Clc1cc(Cl)c2c(c1)[nH]c(cc2=O)C(=O)O
InChI InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)
InChI Key BGKFPRIGXAVYNX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5,7-dichloro-4-oxo-1H-quinoline-2-carboxylic acid
Database Links Click here for help
BindingDB Ligand 50001266
ChEBI CHEBI:178331
ChEMBL Ligand CHEMBL50267
DrugBank Ligand DB01931
GtoPdb PubChem SID 135649822
PubChem CID 1779
RCSB PDB Ligand DK1
Search Google for chemical match using the InChIKey BGKFPRIGXAVYNX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BGKFPRIGXAVYNX
Search UniChem for chemical match using the InChIKey BGKFPRIGXAVYNX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BGKFPRIGXAVYNX
Wikipedia DCKA

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