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/C9H10ClNO/c1-7-3-2-4-8(5-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
SMILES ClCC(=O)Nc1cccc(c1)C
InChI Key GYMACIQGUHXSLT-UHFFFAOYSA-N
Molecular Formula C9H10ClNO
Exact Mass 183.635 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GYMACIQGUHXSLT-UHFFFAOYSA-N/NMR/1H/CDCl3/250
License URL
Source https://www.chemotion-repository.net/inchikey/GYMACIQGUHXSLT-UHFFFAOYSA-N/NMR/1H/CDCl3/250
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:32:58.439439
MetadataModified 2024-09-07T12:45:50.723995
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000001655665 ZINC
DTXSID70304587 EPA CompTox Dashboard
J1.395.865C Nikkaji
GISGOF CCDC
SCHEMBL4005968 SureChEMBL
CHEMBL1998563 ChEMBL
32428-61-8 ACToR
440127 eMolecules
16276019 PubChem: Thomson Pharma
296325 PubChem
MCULE-3949882094 Mcule
The data in this table is sourced from UniChem at EBI.