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:

Coumarin image

View large 3D structure

Molecular Formula: C9 H6 O2

Natural Isotopic Abundance Mass: 146.1427400000

Mono-Isotopic Molecular Masses:

  • C12N14: 146.036779437
  • C13N14: 155.066972977
  • C12N15: 146.036779437
  • C13N15: 155.066972977

InChI String: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

isomeric and canonical SMILES: C1=CC=C2C(=C1)C=CC(=O)O2

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

PubChem Substance (SID):   85164923   150090   8144
PubChem Compound (CID):   323
KEGG: Compound ID   C05851
CAS Registry IDs:   91-64-5
PDB Chemical Component   COU
Miscellaneous Databases and IDs:   CHEBI 28794   CCRIS 181   Beilstein Handbook Reference 5-17-10-00143   NSC 8774   EINECS 202-086-7   HSDB 1623

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,