Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/RWCMOQXHIDWDDJ-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/RWCMOQXHIDWDDJ-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:32:16.472054
MetadataModified	2024-09-23T09:26:33.109399
MetadataPublished	2024-08-19

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-CCP-3765 Date : 20240817 Start time : 0.45 h Instrument : spect Label : CCP-3584 ID : 321770 Solvent : DMSO

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