Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C21H22N2O4S/c1-28(25,26)22(15-17-7-6-12-27-17)13-16(24)14-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-12,16,24H,13-15H2,1H3
SMILES OC(CN(S(=O)(=O)C)Cc1ccco1)Cn1c2ccccc2c2c1cccc2
InChI Key OQAFDLPAPSSOHY-UHFFFAOYSA-N
Molecular Formula C21H22N2O4S
Exact Mass 398.475 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OQAFDLPAPSSOHY-UHFFFAOYSA-N/IR.2
License URL
Source https://www.chemotion-repository.net/inchikey/OQAFDLPAPSSOHY-UHFFFAOYSA-N/IR.2
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • N-(3-carbazol-9-yl-2-hydroxypropyl)-N-(furan-2-ylmethyl)methanesulfonamide
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    1354811 eMolecules
    2888648 PubChem
    PD019501 ProbesDrugs
    SCHEMBL15380452 SureChEMBL
    MCULE-8116422943 Mcule
    HY-108468 MedChemExpress
    J3.108.966B Nikkaji
    56256 BindingDB
    CHEMBL1498001 ChEMBL
    The data in this table is sourced from UniChem at EBI.