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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Molecular Formula: C8 H9 N2 O Cl
Natural Isotopic Abundance Mass: 184.6228600000
Mono-Isotopic Molecular Masses:
InChI String: InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)
isomeric and canonical SMILES: CC(=O)NC1=CC(=C(C=C1)Cl)N
IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye
N-(3-amino-4-chloro-phenyl)acetamide
IUPAC systematic
N-(3-amino-4-chloro-phenyl)ethanamide
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: 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