Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C12H8N2.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;1H2
SMILES	c1ccc2c(n1)c1ncccc1cc2.O
InChI Key	PPQJCISYYXZCAE-UHFFFAOYSA-N
Exact Mass	198.221 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/PPQJCISYYXZCAE-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/PPQJCISYYXZCAE-UHFFFAOYSA-N/CHMO0000595
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-08-24
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Date : 2025-07-30 Start time : 19:38:59 UTC Creator : Fabian Schönle Label : CCP-3726 ID : 379249 Solvent : CDCl3 Temperature : 297.998480076634 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin Date : 2025-07-31 Start time : 05:20:42 UTC Creator : Fabian Schönle Label : CCP-3726 ID : 379249 Solvent : DMSO Temperature : 298.002342644288 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
CHEMBL1255788	chembl
30477083	surechembl
44857	surechembl
21226	pubchem
KSX215X00E	fdasrs
PD088224	probes_and_drugs
Molport-000-158-145	molport
The data in this table is sourced from UniChem at EBI.