Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C10H13ClO/c1-6(2)8-5-10(12)7(3)4-9(8)11/h4-6,12H,1-3H3
SMILES CC(c1cc(O)c(cc1Cl)C)C
InChI Key AFFXNOIULZQAML-UHFFFAOYSA-N
Molecular Formula C10H13ClO
Exact Mass 184.663 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AFFXNOIULZQAML-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/AFFXNOIULZQAML-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2021-11-25
Related Molecule
  • 4-chloro-2-methyl-5-propan-2-ylphenol
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB15886 drugbank
    CHEMBL5591097 chembl
    1443139 surechembl
    29369045 surechembl
    21874 pubchem
    5EL163606Q fdasrs
    PD143848 probes_and_drugs
    221877 brenda
    227524 brenda
    433151 bindingdb
    Molport-004-285-349 molport
    The data in this table is sourced from UniChem at EBI.