Dataset

heteronuclear single quantum coherence (HSQC)

Chemical Info

InChI	InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
SMILES	OC(c1ccc(cc1)F)C(=O)O
InChI Key	RWCMOQXHIDWDDJ-UHFFFAOYSA-N
Exact Mass	170.138 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/RWCMOQXHIDWDDJ-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/RWCMOQXHIDWDDJ-UHFFFAOYSA-N/CHMO0000604
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:32:20.846981
MetadataModified	2024-09-23T09:26:34.122175
MetadataPublished	2024-08-19
Related Molecule

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	temperature : 300.0 K PULPROG : hsqcedetgp number of scans : 2 scans title : SG-CCP-3765 date : 20240817 starting time : 1.24 h instrument : spect label : CCP-3584 id : 321770 Solvent : DMSO

Data-Source Molecule ID	Data-Source
CHEMBL2003248	ChEMBL
884304	eMolecules
SCHEMBL196919	SureChEMBL
MCULE-8562671113	Mcule
61080	Brenda
J213.632E	Nikkaji
CB2285960	ChemicalBook
98068	PubChem
The data in this table is sourced from UniChem at EBI.