Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6071031

Structure

InChI Key UPKAFSNUROXYDY-UHFFFAOYSA-N
Smiles COc1cc(N2CCOCC2)c(OC)cc1N
InChI
InChI=1S/C12H18N2O3/c1-15-11-8-10(12(16-2)7-9(11)13)14-3-5-17-6-4-14/h7-8H,3-6,13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18N2O3
Molecular Weight 238.13
AlogP 1.12
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 56.95
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 68052-18-6
NORMAN SUSDAT
PubChem 106473
ChemSpider 95016.0