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:


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Molecular Formula: C6H5NO2

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)

IUPAC: pyridine-4-carboxylic acid

PubChem Compound (CID): 5922
KEGG Compound ID: C07446
CAS Registry number: 55-22-1
ChEBI: 6032
EINECS: 200-228-2
NSC: 1483

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,