Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C14H12O3/c1-16-12-6-8-13(9-7-12)17-14-5-3-2-4-11(14)10-15/h2-10H,1H3
SMILES COc1ccc(cc1)Oc1ccccc1C=O
InChI Key ZPGJUBFCROCTOT-UHFFFAOYSA-N
Molecular Formula C14H12O3
Exact Mass 228.243 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZPGJUBFCROCTOT-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/ZPGJUBFCROCTOT-UHFFFAOYSA-N/IR
Version
Author Nicole Jung
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:35:22.841669
MetadataModified 2024-09-07T12:49:26.616030
MetadataPublished 2014-05-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
19434-36-7 ACToR
SCHEMBL1200307 SureChEMBL
2767673 PubChem
CHEMBL1319962 ChEMBL
528592 eMolecules
CB1496244 ChemicalBook
DTXSID80377621 EPA CompTox Dashboard
ZINC000000167434 ZINC
MolPort-002-344-768 MolPort
J2.763.326I Nikkaji
56496 BindingDB
The data in this table is sourced from UniChem at EBI.