Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C19H17FO3/c1-10-11(2)18-16(12(3)17(10)21)9-14(19(22)23-18)8-13-4-6-15(20)7-5-13/h4-7,9,21H,8H2,1-3H3
SMILES Fc1ccc(cc1)Cc1cc2c(C)c(O)c(c(c2oc1=O)C)C
InChI Key LBDROKKDHALWFK-UHFFFAOYSA-N
Molecular Formula C19H17FO3
Exact Mass 312.335 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LBDROKKDHALWFK-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/LBDROKKDHALWFK-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 3-[(4-fluorophenyl)methyl]-6-hydroxy-5,7,8-trimethylchromen-2-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL2387537 chembl
    71682795 pubchem
    50434890 bindingdb
    The data in this table is sourced from UniChem at EBI.