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/C9H5ClN2O2/c10-7-4-5-11-9-6(7)2-1-3-8(9)12(13)14/h1-5H
SMILES [O-][N+](=O)c1cccc2c1nccc2Cl
InChI Key AOATVJLAFLBGPZ-UHFFFAOYSA-N
Molecular Formula C9H5ClN2O2
Exact Mass 208.601 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AOATVJLAFLBGPZ-UHFFFAOYSA-N/CHMO0000763
License URL
Source https://www.chemotion-repository.net/inchikey/AOATVJLAFLBGPZ-UHFFFAOYSA-N/CHMO0000763
Version
Author Alexander Hoffmann
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T06:14:47.484957
MetadataModified 2024-09-07T21:54:48.002991
MetadataPublished 2022-02-18
Field Value
Measurement Technique attenuated total reflectance Fourier transform infrared spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1491458 ChEMBL
1257238 eMolecules
610440 PubChem
SCHEMBL317836 SureChEMBL
YUCVAW CCDC
MCULE-7417605984 Mcule
DTXSID00346218 EPA CompTox Dashboard
ZINC000000249516 ZINC
The data in this table is sourced from UniChem at EBI.