Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)
SMILES N#Cc1ccc(cc1)NC(=O)C
InChI Key UFKRTEWFEYWIHD-UHFFFAOYSA-N
Molecular Formula C9H8N2O
Exact Mass 160.173 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UFKRTEWFEYWIHD-UHFFFAOYSA-N/IR.1
License URL
Source https://www.chemotion-repository.net/inchikey/UFKRTEWFEYWIHD-UHFFFAOYSA-N/IR.1
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:10:15.578043
MetadataModified 2024-09-07T15:12:40.482550
MetadataPublished 2019-06-27
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
35704-19-9 ACToR
SCHEMBL1344408 SureChEMBL
16410621 PubChem: Thomson Pharma
484729 eMolecules
MCULE-6501152221 Mcule
37256 PubChem
20035831 NMRShiftDB
CB0715364 ChemicalBook
KOHXAI CCDC
DTXSID20189225 EPA CompTox Dashboard
J79.135K Nikkaji
S0P PDBe
ZINC000000127805 ZINC
194990 ChEBI
The data in this table is sourced from UniChem at EBI.