Biological Magnetic Resonance Data Bank

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


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Molecular Formula: C12H14N2O3

Natural Isotopic Abundance Mass: 234.25116

Mono-Isotopic Molecular Masses:

  • C12N14: 234.1004423261
  • C13N14: 246.1407003797
  • C12N15: 236.0945121125
  • C13N15: 248.1347701661

InChI string: InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1

PubChem Compound (CID): 119802
CAS Registry number: 28052-84-8
MDL number: MFCD00005650
Beilstein Registry Number: 26781
EC Number: 248-800-0
MMCD: cq_17354
CAS Registry number: 28052-84-8
Sigma-Aldrich: M4001_SIGMA
ChemSpider: 106971
EINECS: 248-800-0
NMRShiftDB: 20209614
ChemIDplus: 0028052848
NIST: 2626330816

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,