Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C7H6BrNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
SMILES OC(=O)c1ccc(c(c1)N)Br
InChI Key TZFJADFQEBASQU-UHFFFAOYSA-N
Molecular Formula C7H6BrNO2
Exact Mass 216.032 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/TZFJADFQEBASQU-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/TZFJADFQEBASQU-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 3-amino-4-bromobenzoic acid
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL4890430 ChEMBL
    5147415 eMolecules
    SCHEMBL3031482 SureChEMBL
    2840-29-1 ACToR
    ZINC000003190899 ZINC
    J26.949B Nikkaji
    DTXSID00392316 EPA CompTox Dashboard
    CB6969943 ChemicalBook
    3418752 PubChem
    MCULE-8222813009 Mcule
    The data in this table is sourced from UniChem at EBI.