BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Isonicotinic Acid

Graphical representations:

Isonicotinic acid image

View large 3D structure

Molecular Formula: C6 H5 N O2

Natural Isotopic Abundance Mass: 123.1094000000

Mono-Isotopic Molecular Masses:

  • C12N14: 123.03202841
  • C13N14: 129.052157437
  • C12N15: 124.029063303
  • C13N15: 130.0491923299

InChI String: InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)

isomeric and canonical SMILES: C1=CN=CC=C1C(=O)O

IUPAC: IUPAC systematic
pyridine-4-carboxylic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
isonicotinic acid

PubChem Substance (SID):   85164964   148737   9649
PubChem Compound (CID):   5922
KEGG: Compound ID   C07446
CAS Registry IDs:   55-22-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 6032   EINECS 200-228-2   NSC 1483

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773