Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20652540

Structure

InChI Key IRTDHGMDHHAJIE-UHFFFAOYSA-N
Smiles COC(=O)C(C)N(C(=O)CC(O)=O)c1c(C)cccc1C
InChI
InChI=1S/C15H19NO5/c1-9-6-5-7-10(2)14(9)16(11(3)15(20)21-4)12(17)8-13(18)19/h5-7,11H,8H2,1-4H3,(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H19N1O5
Molecular Weight 293.13
AlogP 1.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 83.91
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 637301-29-2
NORMAN SUSDAT