Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Isonicotinic Acid

Graphical representations:

Isonicotinic acid image

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.