Dataset

Nicotinic acid, 59-67-6[1]

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.d424
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D424
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

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

    Temperature : 298.0003 K

    magnetic field strength : 16.444609318674203 Tesla

    number of scans : 64 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 19.9843622324874

    number of data points : 4 points

    relaxation time measurement : 1 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
    201488 bindingdb
    42649 bindingdb
    50037755 bindingdb
    50069729 bindingdb
    50069746 bindingdb
    50170872 bindingdb
    50378879 bindingdb
    50391657 bindingdb
    50406624 bindingdb
    50406635 bindingdb
    50416230 bindingdb
    50416267 bindingdb
    50425515 bindingdb
    50429370 bindingdb
    50429371 bindingdb
    50430114 bindingdb
    50430117 bindingdb
    50455227 bindingdb
    50455232 bindingdb
    50455261 bindingdb
    50487887 bindingdb
    50566368 bindingdb
    50566369 bindingdb
    50566370 bindingdb
    50578305 bindingdb
    50578739 bindingdb
    50578740 bindingdb
    50579056 bindingdb
    50579083 bindingdb
    50588096 bindingdb
    50588110 bindingdb
    50623996 bindingdb
    50624003 bindingdb
    50624004 bindingdb
    50713878 bindingdb
    50742661 bindingdb
    50814181 bindingdb
    50868110 bindingdb
    50868117 bindingdb
    50881244 bindingdb
    50881270 bindingdb
    50885052 bindingdb
    50885053 bindingdb
    50885054 bindingdb
    50937050 bindingdb
    50937057 bindingdb
    50937067 bindingdb
    50937071 bindingdb
    50946186 bindingdb
    50954806 bindingdb
    51012153 bindingdb
    51040683 bindingdb
    51100958 bindingdb
    51100962 bindingdb
    51100965 bindingdb
    51100975 bindingdb
    51181916 bindingdb
    51181922 bindingdb
    51181934 bindingdb
    51212442 bindingdb
    51212451 bindingdb
    51268522 bindingdb
    51268661 bindingdb
    51337869 bindingdb
    51337878 bindingdb
    51337914 bindingdb
    Molport-000-142-273 molport
    2835 drugcentral
    The data in this table is sourced from UniChem at EBI.