Dataset

86-55-5.apt

Chemical Info

InChI	InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
SMILES	O=C(O)C1=CC=CC2=CC=CC=C12
InChI Key	LNETULKMXZVUST-UHFFFAOYSA-N
Molecular Formula	C11H8O2
Exact Mass	172.180 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p10.s69.d391
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D391
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T15:39:51.170952
MetadataModified	2024-09-23T09:28:41.787781
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	apt
Measurement Variables	NMR solvent : Acetone acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 298 K magnetic field strength : 11.743848685759856 Tesla number of scans : 1024 scans nuclear magnetic resonance pulse sequence : apt Spectral Width : 220.859969296446 number of data points : 32768 points relaxation time measurement : 3 seconds

Data-Source Molecule ID	Data-Source
C14091	KEGG Ligand
CHEMBL1160	ChEMBL
CB72411151	ChemicalBook
NAPOAC	CCDC
ZINC000000084134	ZINC
J10.616J	Nikkaji
6847	PubChem
PD057259	ProbesDrugs
1320-04-3	ACToR
86-55-5	ACToR
2NIV4O66BH	FDA SRS
153639	Brenda
178100	Brenda
149226	Brenda
13427	Brenda
MTBLC36466	Metabolights
CB6475509	ChemicalBook
218118	Brenda
14818449	PubChem: Thomson Pharma
DTXSID50861668	EPA CompTox Dashboard
MCULE-5212855510	Mcule
10016011	NMRShiftDB
36466	ChEBI
SCHEMBL17258	SureChEMBL
497100	eMolecules
The data in this table is sourced from UniChem at EBI.