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

Structure

InChI Key ZYNJVGCLOFPWFZ-UHFFFAOYSA-N
Smiles CCOC(=O)CCc1c(C)[nH]c(c1C)C(=O)OCC
InChI
InChI=1S/C14H21NO4/c1-5-18-12(16)8-7-11-9(3)13(15-10(11)4)14(17)19-6-2/h15H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21N1O4
Molecular Weight 267.15
AlogP 2.3
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 68.39
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 54278-10-3
NORMAN SUSDAT