nicotinic acid   Click here for help

GtoPdb Ligand ID: 1588

Synonyms: niacin | nicotinate | vitamin B3 | vitamin PP
PDB Ligand
Comment: Nicotinic acid (niacin) is a form of vitamin B3 and it is the precursor for NAD and NADP.
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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 1
Topological polar surface area 50.19
Molecular weight 123.03
XLogP 0.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1cccnc1
Isomeric SMILES OC(=O)c1cccnc1
InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChI Key PVNIIMVLHYAWGP-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name Click here for help
Pyridine-3-carboxylic acid
International Nonproprietary Names Click here for help
INN number INN
373 nicotinic acid
Synonyms Click here for help
niacin | nicotinate | vitamin B3 | vitamin PP
Database Links Click here for help
CAS Registry No. 59-67-6
ChEBI CHEBI:15940
ChEMBL Ligand CHEMBL573
DrugBank Ligand DB00627
DrugCentral Ligand 2835
GtoPdb PubChem SID 135651525
PubChem CID 938
RCSB PDB Ligand NIO
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Wikipedia Niacin