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:


View large 3D structure

Molecular Formula: C13H10O

Natural Isotopic Abundance Mass: 182.2179

Mono-Isotopic Molecular Masses:

  • C12N14: 182.0731649431
  • C13N14: 195.1167778345
  • C12N15: 182.0731649431
  • C13N15: 195.1167778345

InChI string: InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H

PubChem Compound (CID): 74318
CAS Registry number: 1689-64-1
Sigma-Aldrich: H31204_ALDRICH
ChEBI: CHEBI:16904
ZINC: ZINC00968252
ChemSpider: 66916
NMRShiftDB: 20057356
KEGG Compound ID: C06711
NIST Chemistry WebBook: 920960749
NIST: 920960749
MMCD: cq_03868
MDL: MFCD00001135

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,