Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
Member of |
Molecular Formula: C12H16ClNO2
Natural Isotopic Abundance Mass: 241.71393999999987
Mono-Isotopic Molecular Masses:
InChI string: InChI=1S/C12H16ClNO2/c1-8(2)7-14-12(15)10-6-9(13)4-5-11(10)16-3/h4-6,8H,7H2,1-3H3,(H,14,15)
wwPDB CCD: HR8Reference 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, https://www.nature.com/articles/sdata201773)