3-pyridine-acetic acid   Click here for help

GtoPdb Ligand ID: 1590

Synonyms: 3-pyridineacetic acid
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 50.19
Molecular weight 137.05
XLogP 0.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)Cc1cccnc1
Isomeric SMILES OC(=O)Cc1cccnc1
InChI InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
InChI Key WGNUNYPERJMVRM-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
2-pyridin-3-ylacetic acid
Synonyms Click here for help
3-pyridineacetic acid
Database Links Click here for help
CAS Registry No. 501-81-5 (source: SciFinder)
ChEMBL Ligand CHEMBL1741437
DrugCentral Ligand 3505
GtoPdb PubChem SID 135651409
PubChem CID 108
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UniChem Connectivity Search for chemical match using the InChIKey WGNUNYPERJMVRM-UHFFFAOYSA-N