nicotinic acid   

GtoPdb Ligand ID: 1588

Synonyms: niacin | nicotinate | vitamin B3 | vitamin PP
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
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
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
Compound class Metabolite or derivative
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name
Pyridine-3-carboxylic acid
International Nonproprietary Names
INN number INN
373 nicotinic acid
Synonyms
niacin | nicotinate | vitamin B3 | vitamin PP
Database Links
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