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/C13H19NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h7-10,12,14H,2-6H2,1H3
SMILES Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1
InChI Key DKYVVNLWACXMDW-UHFFFAOYSA-N
Molecular Formula C13H19NO2S
Exact Mass 253.360 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DKYVVNLWACXMDW-UHFFFAOYSA-N/NMR/1H/CDCl3/300.1
License URL
Source https://www.chemotion-repository.net/inchikey/DKYVVNLWACXMDW-UHFFFAOYSA-N/NMR/1H/CDCl3/300.1
Version
Author Alexander Maier
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:33:03.129056
MetadataModified 2024-09-07T11:52:02.199728
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1371652 ChEMBL
ZINC000000075462 ZINC
DTXSID1024885 EPA CompTox Dashboard
74248 BindingDB
J47.565C Nikkaji
GEHZAV CCDC
0QPV1AE9EM FDA SRS
MCULE-4608424356 Mcule
SCHEMBL128274 SureChEMBL
6633 PubChem
888917 eMolecules
14774419 PubChem: Thomson Pharma
80-30-8 ACToR
CB5733659 ChemicalBook
The data in this table is sourced from UniChem at EBI.