Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Info

molecular Image
InChI InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
SMILES COC(=O)c1c[nH]c2c1cccc2
InChI Key QXAUTQFAWKKNLM-UHFFFAOYSA-N
Exact Mass 175.184 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QXAUTQFAWKKNLM-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/QXAUTQFAWKKNLM-UHFFFAOYSA-N/CHMO0000593
Version
Author Eckhard Thines
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-11
Related Molecule
  • methyl 1H-indole-3-carboxylate
    • Field Value
    Measurement Technique CHMO:0000593
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000000066126 ZINC
    DTXSID10343334 EPA CompTox Dashboard
    J291.457C Nikkaji
    HY-79635 MedChemExpress
    50250885 BindingDB
    FOMVIN CCDC
    CB9385281 ChemicalBook
    65019 ChEBI
    942-24-5 ACToR
    SCHEMBL1093530 SureChEMBL
    15911144 PubChem: Thomson Pharma
    PD157982 ProbesDrugs
    504308 eMolecules
    20050541 NMRShiftDB
    MCULE-1094551134 Mcule
    589098 PubChem
    CHEMBL2270066 ChEMBL
    MTBLC65019 Metabolights
    C2Y PDBe
    168677 Brenda
    The data in this table is sourced from UniChem at EBI.