Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H9NO/c1-9-8-4-2-7(6-10)3-5-8/h2-6,9H,1H3
SMILES CNc1ccc(cc1)C=O
InChI Key ZRKUQAXOMUSPEH-UHFFFAOYSA-N
Molecular Formula C8H9NO
Exact Mass 135.163 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZRKUQAXOMUSPEH-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/ZRKUQAXOMUSPEH-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T02:28:10.593754
MetadataModified 2024-09-07T17:00:59.482664
MetadataPublished 2020-02-28
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
16044194 PubChem: Thomson Pharma
SCHEMBL243999 SureChEMBL
10986282 PubChem
J79.649B Nikkaji
DTXSID50450733 EPA CompTox Dashboard
ZINC000013346686 ZINC
138022 Brenda
The data in this table is sourced from UniChem at EBI.