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

Structure

InChI Key COJLXRBNOHYGDQ-WYMLVPIESA-N
Smiles N#CC(=CN1CCOCC1)CC2=CC(OC)=C(OC)C(OC)=C2
InChI
InChI=1/C17H22N2O4/c1-20-15-9-13(10-16(21-2)17(15)22-3)8-14(11-18)12-19-4-6-23-7-5-19/h9-10,12H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22N2O4
Molecular Weight 318.16
AlogP 1.99
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 63.95
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 30077-81-7
NORMAN SUSDAT
PubChem 121620