Dataset

Nalidixic acid, 389-08-2[5]

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.d432
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D432
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 single quantum 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 : 298.1128 K

    magnetic field strength : 16.444609318674203 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : [9.01652419788419, 144.884731369123]

    number of data points : 16 points

    relaxation time measurement : 2 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
    Molport-001-769-233 molport
    1875 drugcentral
    21691 bindingdb
    The data in this table is sourced from UniChem at EBI.