Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
SMILES COc1cc(OC)c2c(c1)oc(=O)cc2
InChI Key NXJCRELRQHZBQA-UHFFFAOYSA-N
Molecular Formula C11H10O4
Exact Mass 206.195 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NXJCRELRQHZBQA-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/NXJCRELRQHZBQA-UHFFFAOYSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 5,7-dimethoxychromen-2-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:113528 chebi
    CHEMBL481049 chembl
    29425178 surechembl
    516577 surechembl
    2775 pubchem
    JWE1QQ247N fdasrs
    PD001622 probes_and_drugs
    TEVMIR CCDC
    92946 brenda
    HMDB0032952 hmdb
    Molport-003-665-736 molport
    93217 bindingdb
    The data in this table is sourced from UniChem at EBI.