Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C24H12O12/c25-19(26)13-1-7-8(2-14(13)20(27)28)10-4-17(23(33)34)18(24(35)36)6-12(10)11-5-16(22(31)32)15(21(29)30)3-9(7)11/h1-6H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
SMILES OC(=O)c1cc2c(cc1C(=O)O)c1cc(C(=O)O)c(cc1c1c2cc(C(=O)O)c(c1)C(=O)O)C(=O)O
InChI Key VXNBSNYXVNPLRD-UHFFFAOYSA-N
Molecular Formula C24H12O12
Exact Mass 492.345 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VXNBSNYXVNPLRD-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/VXNBSNYXVNPLRD-UHFFFAOYSA-N/IR
Version
Author Isabelle Wessely
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:57:16.605883
MetadataModified 2024-09-07T13:22:03.744258
MetadataPublished 2014-05-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
54416108 PubChem
SCHEMBL3872491 SureChEMBL
The data in this table is sourced from UniChem at EBI.