Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C12H9N3S/c1-2-6-11-10(5-1)15-12(16-11)14-8-9-4-3-7-13-9/h1-8,13H/b14-8+
SMILES	c1ccc([nH]1)/C=N/c1nc2c(s1)cccc2
InChI Key	MHSZCQKGNCQJGP-RIYZIHGNSA-N
Exact Mass	227.285 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/MHSZCQKGNCQJGP-RIYZIHGNSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/MHSZCQKGNCQJGP-RIYZIHGNSA-N/CHMO0000593
Version
Author	Valentina Ferraro
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:19:10.490686
MetadataModified	2024-09-23T09:22:55.202709
MetadataPublished	2024-04-17

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 298.0 K PULPROG : zg30 number of scans : 16 scans title : Apr21-2023 date : 20230421 starting time : 14.32 h instrument : Avance NEO label : VF-127 id : 106331 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
135607246	PubChem
CHEMBL4103506	ChEMBL
The data in this table is sourced from UniChem at EBI.