Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h1-3H,4,6H2
SMILES NCc1ccco1
InChI Key DDRPCXLAQZKBJP-UHFFFAOYSA-N
Molecular Formula C5H7NO
Exact Mass 97.115 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DDRPCXLAQZKBJP-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/DDRPCXLAQZKBJP-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • furan-2-ylmethanamine
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL3561633 chembl
    43101 surechembl
    3438 pubchem
    86GAN59F7R fdasrs
    ZOGQIY CCDC
    110080 brenda
    154284 brenda
    Molport-000-142-216 molport
    50195324 bindingdb
    The data in this table is sourced from UniChem at EBI.