Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C12H12N2O3/c15-11(3-4-12(16)17)14-9-2-1-8-5-6-13-10(8)7-9/h1-2,5-7,13H,3-4H2,(H,14,15)(H,16,17)
SMILES	O=C(Nc1ccc2c(c1)[nH]cc2)CCC(=O)O
InChI Key	QPAHTTFCCFCZPE-UHFFFAOYSA-N
Molecular Formula	C12H12N2O3
Exact Mass	232.235 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/QPAHTTFCCFCZPE-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/QPAHTTFCCFCZPE-UHFFFAOYSA-N/CHMO0000595
Version
Author	Niklas Krappel
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T01:25:20.854173
MetadataModified	2024-09-08T01:25:20.854179
MetadataPublished	2023-07-31

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

Data-Source Molecule ID	Data-Source
19057823	PubChem
MCULE-6130359132	Mcule
ZINC000022863923	ZINC
MolPort-019-612-485	MolPort
The data in this table is sourced from UniChem at EBI.