Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C9H7NO2/c1-6-9(11)12-8-5-3-2-4-7(8)10-6/h2-5H,1H3
SMILES	O=c1oc2ccccc2nc1C
InChI Key	PEEMVDRTQBESEN-UHFFFAOYSA-N
Molecular Formula	C9H7NO2
Exact Mass	161.157 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/PEEMVDRTQBESEN-UHFFFAOYSA-N/NMR/13C/CDCl3/125.1
License URL
Source	https://www.chemotion-repository.net/inchikey/PEEMVDRTQBESEN-UHFFFAOYSA-N/NMR/13C/CDCl3/125.1
Version
Author	Nicole Jung
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T22:19:09.936364
MetadataModified	2024-09-07T14:12:53.055652
MetadataPublished	2015-12-10

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL1552794	ChEMBL
J67.851A	Nikkaji
SCHEMBL17536884	SureChEMBL
DTXSID20227338	EPA CompTox Dashboard
24302	PubChem
7653-60-3	ACToR
The data in this table is sourced from UniChem at EBI.