Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
SMILES NCCc1ccc(cc1)OC
InChI Key LTPVSOCPYWDIFU-UHFFFAOYSA-N
Molecular Formula C9H13NO
Exact Mass 151.206 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LTPVSOCPYWDIFU-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/LTPVSOCPYWDIFU-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 2-(4-methoxyphenyl)ethanamine
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    55-81-2 ACToR
    4657 PubChem
    486604 eMolecules
    ZINC000000391188 ZINC
    91725 Brenda
    SCHEMBL4634 SureChEMBL
    MCULE-5759819658 Mcule
    10025153 NMRShiftDB
    ZHH PDBe
    CHEMBL101036 ChEMBL
    266039 ChEBI
    CB8112673 ChemicalBook
    14772301 PubChem: Thomson Pharma
    J74.924I Nikkaji
    DTXSID6058764 EPA CompTox Dashboard
    50240697 BindingDB
    UCE8P23XWF FDA SRS
    The data in this table is sourced from UniChem at EBI.