BMRB

Biological Magnetic Resonance Data Bank


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

Isonicotinamide

Isonicotinamide bmse001207 - Data

Isonicotinamide synonyms

4-pyridinecarboxamide; isonicotinamide

Wikipedia:

Graphical representations:

Isonicotinamide image

View large 3D structure

Molecular Formula: C6H6N2O

Natural Isotopic Abundance Mass: 122.12464

Mono-Isotopic Molecular Masses:

  • C12N14: 122.048012822
  • C13N14: 128.06814185
  • C12N15: 124.042082608
  • C13N15: 130.062211636

InChI String: InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   15074
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   n/a

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