Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C16H12Br4/c17-13-7-11-3-4-12-8-15(19)10(6-16(12)20)2-1-9(13)5-14(11)18/h5-8H,1-4H2
SMILES Brc1cc2CCc3cc(c(CCc1cc2Br)cc3Br)Br
InChI Key JCAGGFRQIGZDDO-UHFFFAOYSA-N
Molecular Formula C16H12Br4
Exact Mass 523.882 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JCAGGFRQIGZDDO-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/JCAGGFRQIGZDDO-UHFFFAOYSA-N/CHMO0000630
Version
Author Yichuan Wang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:08:16.295588
MetadataModified 2024-09-08T04:08:16.295592
MetadataPublished 2024-07-10
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000003123044 ZINC
SCHEMBL17971149 SureChEMBL
J1.270.662F Nikkaji
MCULE-3109155819 Mcule
MECWAT CCDC
13171439 eMolecules
4594689 PubChem
The data in this table is sourced from UniChem at EBI.