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: C5H4N5Cl

Natural Isotopic Abundance Mass: 169.57176

Mono-Isotopic Molecular Masses:

  • C12N14: 169.0155228644
  • C13N14: 174.0322970534
  • C12N15: 174.0006973304
  • C13N15: 179.0174715194

InChI string: InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)

PubChem Compound (CID): 5360349
CAS Registry number: 10310-21-1
MMCD: cq_17447
Beilstein Registry Number: 9626
EC Number: 233-686-7
MDL number: MFCD00075252
Sigma-Aldrich: 342300_ALDRICH
ZINC: ZINC12958304
NIST: 201980045

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,