Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
SMILES Nc1cc(cc(c1)C(=O)O)C(=O)O
InChI Key KBZFDRWPMZESDI-UHFFFAOYSA-N
Molecular Formula C8H7NO4
Exact Mass 181.145 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KBZFDRWPMZESDI-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/KBZFDRWPMZESDI-UHFFFAOYSA-N/CHMO0000593
Version
Author Alex Johnson
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-08
Related Molecule
  • 5-aminobenzene-1,3-dicarboxylic acid
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : AJ_99-31-0_DMSO

    date : 20240715

    starting time : 21.16 h

    label : ACJ-54

    id : 118723

    Solvent : DMSO

    temperature : 298.0 K

    PULPROG : zg30

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    223304 surechembl
    66833 pubchem
    5R25Y7Y34D fdasrs
    DAKWAP CCDC
    97655 brenda
    DTXSID7059193 comptox
    Molport-001-554-020 molport
    The data in this table is sourced from UniChem at EBI.