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
    MCULE-6808033849 Mcule
    20123603 NMRShiftDB
    SCHEMBL21736 SureChEMBL
    HMDB0014917 Human Metabolome Database
    CB1194283 ChemicalBook
    114048 Brenda
    2148 Brenda
    Nalidixic-acid(NegGram) Selleck
    PA164746384 PharmGKB
    LSM-5590 LINCS
    3B91HWA56M FDA SRS
    PD001597 ProbesDrugs
    4421 PubChem
    389-08-2 ACToR
    14773844 PubChem: Thomson Pharma
    529362 eMolecules
    DB00779 DrugBank
    C05079 KEGG Ligand
    CHEMBL5 ChEMBL
    SAM002554914 NIH Clinical Collection
    100147 ChEBI
    NIX PDBe
    NALIDIXATE rxnorm
    NALIDIXIC ACID rxnorm
    NALIDIXATE SODIUM clinicaltrials
    NALIDIXIC ACID clinicaltrials
    NEGGRAM clinicaltrials
    HY-B0398 MedChemExpress
    DTXSID3020912 EPA CompTox Dashboard
    1875 DrugCentral
    ZINC000000057421 ZINC
    J2.039G Nikkaji
    NALIDX CCDC
    21691 BindingDB
    The data in this table is sourced from UniChem at EBI.