Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C18H18N2O6/c21-17(26-16-10-8-15(9-11-16)20(23)24)7-4-12-19-18(22)25-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,19,22)
SMILES O=C(Oc1ccc(cc1)[N+](=O)[O-])CCCNC(=O)OCc1ccccc1
InChI Key KRQFWXDSIWPJRF-UHFFFAOYSA-N
Molecular Formula C18H18N2O6
Exact Mass 358.345 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KRQFWXDSIWPJRF-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/KRQFWXDSIWPJRF-UHFFFAOYSA-N/IR
Version
Author Carmen Cardenal
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • (4-nitrophenyl) 4-(phenylmethoxycarbonylamino)butanoate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    28493-86-9 ACToR
    SCHEMBL11415434 SureChEMBL
    DTXSID80297996 EPA CompTox Dashboard
    ZINC000001709614 ZINC
    274166 PubChem
    The data in this table is sourced from UniChem at EBI.