Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H7BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
SMILES Brc1cccc(c1)C(=O)C
InChI Key JYAQYXOVOHJRCS-UHFFFAOYSA-N
Molecular Formula C8H7BrO
Exact Mass 199.045 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JYAQYXOVOHJRCS-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/JYAQYXOVOHJRCS-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:02:10.033300
MetadataModified 2025-02-04T11:38:15.488112
MetadataPublished 2024-09-12
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID40870941 EPA CompTox Dashboard
CHEMBL5271897 ChEMBL
ZINC000000167233 ZINC
J47.600E Nikkaji
257472 Brenda
16947838 PubChem: Thomson Pharma
161902-50-7 ACToR
16502 PubChem
SCHEMBL3169 SureChEMBL
2142-63-4 ACToR
484279 eMolecules
133099 Brenda
CB5233225 ChemicalBook
221135 Brenda
210892 Brenda
MCULE-5176622974 Mcule
The data in this table is sourced from UniChem at EBI.