Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C12H10N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8,13-14H
SMILES	c1ccc2c(c1)Nc1c(N2)cccc1
InChI Key	IVURTNNWJAPOML-UHFFFAOYSA-N
Exact Mass	182.221 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IVURTNNWJAPOML-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/IVURTNNWJAPOML-UHFFFAOYSA-N/CHMO0000593
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:22:20.131673
MetadataModified	2024-09-23T09:23:05.871402
MetadataPublished	2024-04-25

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : FAS-613-32-1 date : 20240402 starting time : 16.03 h instrument : spect label : FAS-14 id : 115905 Solvent : DMSO

Data-Source Molecule ID	Data-Source
SCHEMBL624418	SureChEMBL
613-32-1	ACToR
30075627	eMolecules
345330	PubChem
70002174	NMRShiftDB
14843261	PubChem: Thomson Pharma
CB4481494	ChemicalBook
MTBLC132008	Metabolights
132008	Rhea
DTXSID80323047	EPA CompTox Dashboard
132008	ChEBI
ZINC000000586569	ZINC
J137.490G	Nikkaji
MEMTED	CCDC
The data in this table is sourced from UniChem at EBI.