Dataset

Nicotinic acid, 59-67-6[4]

Nicotinic acid, 59-67-6

Chemical Information

molecular Image
InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
SMILES O=C(O)C1=CN=CC=C1
InChI Key PVNIIMVLHYAWGP-UHFFFAOYSA-N
Molecular Formula C6H5NO2
Exact Mass 123.110 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p12.s73.d426
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D426
Version
Author Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language english
MetadataPublished 2022-11-09T09:57:24.000000Z
Related Molecule
  • pyridine-3-carboxylic acid
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : MeOD

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 297.8544 K

    magnetic field strength : 16.444609318674203 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : cosygpppqf

    Spectral Width : [7.19866793898469, 7.19866793898469]

    number of data points : 5 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    DB00627 drugbank
    CHEBI:15940 chebi
    NIO rcsb_pdb
    CHEMBL573 chembl
    1433 surechembl
    16147135 surechembl
    29349574 surechembl
    117629482 pubchem
    938 pubchem
    2679MF687A fdasrs
    1588 gtopdb
    1594 gtopdb
    PD001840 probes_and_drugs
    NICOAC CCDC
    1029 brenda
    107144 brenda
    11184 brenda
    1282 brenda
    143710 brenda
    145298 brenda
    171408 brenda
    183397 brenda
    221654 brenda
    43365 brenda
    43567 brenda
    45153 brenda
    50899 brenda
    51559 brenda
    HMDB0001488 hmdb
    Molport-000-142-273 molport
    2835 drugcentral
    23515 bindingdb
    The data in this table is sourced from UniChem at EBI.