Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(9-14)11(2)15/h3-9H,1-2H3
SMILES Cc1ccc(cc1)S(=O)(=O)n1ccc(c1)C(=O)C
InChI Key NDOSNRLQNYYVKV-UHFFFAOYSA-N
Molecular Formula C13H13NO3S
Exact Mass 263.312 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NDOSNRLQNYYVKV-UHFFFAOYSA-N/IR.1
License URL
Source https://www.chemotion-repository.net/inchikey/NDOSNRLQNYYVKV-UHFFFAOYSA-N/IR.1
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:16:10.727343
MetadataModified 2024-09-07T15:21:28.129770
MetadataPublished 2019-06-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
920233 eMolecules
SCHEMBL4513102 SureChEMBL
15466271 PubChem: Thomson Pharma
2737787 PubChem
106058-85-9 ACToR
CB1195154 ChemicalBook
J1.946.717A Nikkaji
ZINC000002512418 ZINC
DTXSID30372242 EPA CompTox Dashboard
MCULE-2375029221 Mcule
The data in this table is sourced from UniChem at EBI.