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: C13H14N2O3

Natural Isotopic Abundance Mass: 246.26186

Mono-Isotopic Molecular Masses:

  • C12N14: 246.1004423261
  • C13N14: 259.1440552175
  • C12N15: 248.0945121125
  • C13N15: 261.1381250039

InChI string: InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1

PubChem Compound (CID): 644225
CAS Registry number: 57105-39-2
Sigma-Aldrich: 345911_ALDRICH
ChemSpider: 559246
BIND: 2055
MMCD: cq_10423
MDL: MFCD00050395

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,