Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6042650

Structure

InChI Key CZQHHVNHHHRRDU-UHFFFAOYSA-N
Smiles O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChI
InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17NO3
Molecular Weight 307.12
AlogP 3.3
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 42.68
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 154447-36-6
NORMAN SUSDAT
PubChem 3973