kynurenic acid   Click here for help

GtoPdb Ligand ID: 2918

Abbreviated name: KYNA
Synonyms: transtorine
PDB Ligand
Comment: Kynurenic acid is a by-product of the kynurenine pathway, the main route for the non-protein metabolism (catabolism) of tryptophan [4].
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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 189.04
XLogP 2.43
No. Lipinski's rules broken 0
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Canonical SMILES OC(=O)c1cc(=O)c2c([nH]1)cccc2
Isomeric SMILES OC(=O)c1cc(=O)c2c([nH]1)cccc2
InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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InChI standard identifier Download
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Molecular structure representations generated using Open Babel