Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70447867

Structure

InChI Key DPVIYAXAQYTSRV-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1CC#N
InChI
InChI=1S/C22H18N2O4/c23-12-11-19-13-21(27-15-17-7-3-1-4-8-17)22(14-20(19)24(25)26)28-16-18-9-5-2-6-10-18/h1-10,13-14H,11,15-16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N2O4
Molecular Weight 374.13
AlogP 4.82
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 85.39
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 117568-27-1
NORMAN SUSDAT
PubChem 10904838
ChemSpider 9080098.0