Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Alpha-Naphthoic Acid

Graphical representations:

alpha-Naphthoic acid image

View large 3D structure

Molecular Formula: C11 H8 O2

Natural Isotopic Abundance Mass: 172.1800200000

Mono-Isotopic Molecular Masses:

  • C12N14: 172.052429501
  • C13N14: 183.089332717
  • C12N15: 172.052429501
  • C13N15: 183.089332717

InChI String: InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)

isomeric and canonical SMILES: C1=CC=C2C(=C1)C=CC=C2C(=O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
naphthalene-1-carboxylic acid

PubChem Substance (SID):   85165001   149851   854327
PubChem Compound (CID):   6847
KEGG: Compound ID   C14091
CAS Registry IDs:   86-55-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   NSC 37569   EINECS 201-681-9

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,