Biological Magnetic Resonance Data Bank

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


Graphical representations:

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Molecular Formula: C8 H7 N

Natural Isotopic Abundance Mass: 117.1478800000

Mono-Isotopic Molecular Masses:

  • C12N14: 117.05784923
  • C13N14: 125.084687932
  • C12N15: 118.054884123
  • C13N15: 126.0817228255

InChI String: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

isomeric and canonical SMILES: C1=CC=C2C(=C1)C=CN2

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85164936   151597   3747
PubChem Compound (CID):   798
KEGG: Compound ID   C00463
CAS Registry IDs:   120-72-9
PDB Chemical Component   IND
Miscellaneous Databases and IDs:   CHEBI 16881   HSDB 599   NSC 1964   CCRIS 4421   EINECS 204-420-7   FEMA No. 2593

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,