Dataset

attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C10H6N2O4/c13-10(14)7-5-4-6-2-1-3-8(12(15)16)9(6)11-7/h1-5H,(H,13,14)
SMILES [O-][N+](=O)c1cccc2c1nc(cc2)C(=O)O
InChI Key YKNRUBPOGQLIKS-UHFFFAOYSA-N
Molecular Formula C10H6N2O4
Exact Mass 218.166 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YKNRUBPOGQLIKS-UHFFFAOYSA-N/CHMO0000763
License URL
Source https://www.chemotion-repository.net/inchikey/YKNRUBPOGQLIKS-UHFFFAOYSA-N/CHMO0000763
Version
Author Alexander Hoffmann
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T06:19:53.027672
MetadataModified 2024-09-07T21:58:42.184661
MetadataPublished 2022-03-14
Field Value
Measurement Technique attenuated total reflectance Fourier transform infrared spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
15733-85-4 ACToR
CHEMBL2040868 ChEMBL
SCHEMBL8540064 SureChEMBL
6448701 eMolecules
ZINC000004228179 ZINC
DTXSID30166249 EPA CompTox Dashboard
MCULE-9775481133 Mcule
85075 PubChem
The data in this table is sourced from UniChem at EBI.