Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C17H16O2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2,(H,18,19)
SMILES OC(=O)c1cc2CCc3ccc(CCc1cc2)cc3
InChI Key SWTPMSKJIWTBTQ-UHFFFAOYSA-N
Molecular Formula C17H16O2
Exact Mass 252.308 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SWTPMSKJIWTBTQ-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/SWTPMSKJIWTBTQ-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylic acid
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J941.640D Nikkaji
    ZINC000000391259 ZINC
    MCULE-5768615783 Mcule
    VECROL CCDC
    4614666 PubChem
    15986035 PubChem: Thomson Pharma
    SCHEMBL6517827 SureChEMBL
    1087029 eMolecules
    The data in this table is sourced from UniChem at EBI.