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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Isonicotinic Acid
Isonicotinic Acid synonyms
Acide iso-nicotinique [French]; 1,4-Dihydroisonicotinic acid; gamma-Pyridinecarboxylic acid; 4-Picolinic acid; Isonicotinic acid; p-Pyridinecarboxylic acid; ISONICOTINIC ACID; INA; gamma-Picolinic acid; 4-Pyridinecarboxylic acid; 4-Carboxypyridine
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 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