3,4,5-Trimethoxybenzoic Acid

3,4,5-Trimethoxybenzoic Acid bmse011052 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C10H12O5

Natural Isotopic Abundance Mass: 212.19927999999993

Mono-Isotopic Molecular Masses:

  • C12N14: 212.068473484
  • C13N14: 222.10202186400005
  • C12N15: 212.068473484
  • C13N15: 222.10202186400005

InChI string: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)

IUPAC: 3,4,5-Trimethoxybenzoic acid

wwPDB CCD: H5A

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, https://www.nature.com/articles/sdata201773)