Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

InChI	InChI=1S/C7H7ClN2O2/c1-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,9H2,1H3
SMILES	Cc1cc(Cl)c(c(c1)[N+](=O)[O-])N
InChI Key	UGXUJYWOKLTNET-UHFFFAOYSA-N
Exact Mass	186.596 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/UGXUJYWOKLTNET-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/UGXUJYWOKLTNET-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:12:01.109205
MetadataModified	2024-09-23T09:21:17.651688
MetadataPublished	2023-12-19

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : CCP-3689 date : 20231214 starting time : 18.42 h instrument : spect label : CCP-3519 id : 287662 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
ZINC000004748106	ZINC
DTXSID90203109	EPA CompTox Dashboard
CB7304211	ChemicalBook
MolPort-001-769-390	MolPort
7353112	eMolecules
79595	PubChem
5465-33-8	ACToR
SCHEMBL8574365	SureChEMBL
56406-26-9	ACToR
The data in this table is sourced from UniChem at EBI.