Dataset

Nalidixic acid, 389-08-2[6]

Nalidixic acid, 389-08-2

Chemical Information

molecular Image
InChI InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
SMILES CCN1C=C(C(=O)O)C(=O)C2=C1N=C(C)C=C2
InChI Key MHWLWQUZZRMNGJ-UHFFFAOYSA-N
Molecular Formula C12H12N2O3
Exact Mass 232.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p12.s74.d431
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D431
Version
Author Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language english
MetadataPublished 2022-11-09T09:57:24.000000Z
Related Molecule
  • 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm PABBO BB-1H/19F/D Z-GRD Z129133/0001

    Temperature : 297.8646 K

    magnetic field strength : 16.444609318674203 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf

    Spectral Width : [9.01652419788419, 175.290008819537]

    number of data points : 16 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    DB00779 drugbank
    CHEBI:100147 chebi
    NIX rcsb_pdb
    CHEMBL5 chembl
    21736 surechembl
    29367723 surechembl
    4421 pubchem
    3B91HWA56M fdasrs
    12773 gtopdb
    PD001597 probes_and_drugs
    NALIDX CCDC
    114048 brenda
    2148 brenda
    HMDB0014917 hmdb
    328072 bindingdb
    328868 bindingdb
    39230 bindingdb
    39235 bindingdb
    50001128 bindingdb
    50237876 bindingdb
    50559376 bindingdb
    50572657 bindingdb
    50773513 bindingdb
    50775166 bindingdb
    50775195 bindingdb
    50775547 bindingdb
    51150267 bindingdb
    51175420 bindingdb
    51175421 bindingdb
    51253192 bindingdb
    51483355 bindingdb
    51512119 bindingdb
    51512145 bindingdb
    Molport-001-769-233 molport
    1875 drugcentral
    The data in this table is sourced from UniChem at EBI.