Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
SMILES NNC(=S)Nc1ccccc1
InChI Key KKIGUVBJOHCXSP-UHFFFAOYSA-N
Molecular Formula C7H9N3S
Exact Mass 167.231 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KKIGUVBJOHCXSP-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/KKIGUVBJOHCXSP-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:34:37.349917
MetadataModified 2024-09-07T15:48:50.297384
MetadataPublished 2019-06-27
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
J54.314D Nikkaji
PHTSEM CCDC
730679 PubChem
MCULE-6436278581 Mcule
10005885 NMRShiftDB
CHEMBL4521724 ChEMBL
CB5193709 ChemicalBook
ZINC000016739945 ZINC
DTXSID6063808 EPA CompTox Dashboard
31296125 eMolecules
SCHEMBL455167 SureChEMBL
15786186 PubChem: Thomson Pharma
5351-69-9 ACToR
480589 eMolecules
The data in this table is sourced from UniChem at EBI.