Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

InChI	InChI=1S/C9H10N2O3/c1-11(6-8(12)13)9(14)7-4-2-3-5-10-7/h2-5H,6H2,1H3,(H,12,13)
SMILES	OC(=O)CN(C(=O)c1ccccn1)C
InChI Key	BJAXEZMIXJTTEU-UHFFFAOYSA-N
Molecular Formula	C9H10N2O3
Exact Mass	194.187 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/BJAXEZMIXJTTEU-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/BJAXEZMIXJTTEU-UHFFFAOYSA-N/CHMO0000601
Version
Author	Elena Foitzik
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2025-01-29T10:15:23.698459
MetadataModified	2025-01-29T16:08:29.877611
MetadataPublished	2024-10-16
Related Molecule

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : X25296-DMSO date : 20241004 starting time : 6.21 h instrument : spect label : EF-1162 id : 327582 Solvent : DMSO

Data-Source Molecule ID	Data-Source
16776132	PubChem
ZINC000022143800	ZINC
DTXSID00588313	EPA CompTox Dashboard
31411601	eMolecules
SCHEMBL1281847	SureChEMBL
MCULE-4151692929	Mcule
The data in this table is sourced from UniChem at EBI.