Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

InChI	InChI=1S/C14H8F2O2/c15-11-5-1-3-9(7-11)13(17)14(18)10-4-2-6-12(16)8-10/h1-8H
SMILES	Fc1cccc(c1)C(=O)C(=O)c1cccc(c1)F
InChI Key	NIOZEPOIIGVTTO-UHFFFAOYSA-N
Exact Mass	246.209 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/NIOZEPOIIGVTTO-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/NIOZEPOIIGVTTO-UHFFFAOYSA-N/CHMO0001146
Version
Author	Stefan Bräse
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2026-02-03
Related Molecule

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables	title : Apr22-2025 date : 20250422 starting time : 22.32 h label : AVC-591 id : 320504 Solvent : chloroform-D1 (CDCl3) temperature : 298.0 K PULPROG : hsqcedetgpsisp2.3 number of scans : 4 scans instrument : Avance NEO

Data-Source Molecule ID	Data-Source
CHEMBL242067	chembl
3169331	surechembl
22574214	pubchem
PD179155	probes_and_drugs
WEVGIR	CCDC
50380512	bindingdb
50380536	bindingdb
50380570	bindingdb
50380574	bindingdb
Molport-051-541-884	molport
The data in this table is sourced from UniChem at EBI.