Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10239925

Structure

InChI Key GFCVFEWESRMWMF-UHFFFAOYSA-N
Smiles CCCCC1C(=C(C)NC(=C1C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C21H35NO4/c1-10-11-12-15-16(18(23)25-20(4,5)6)13(2)22-14(3)17(15)19(24)26-21(7,8)9/h15,22H,10-12H2,1-9H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H35N1O4
Molecular Weight 365.26
AlogP 4.63
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 64.63
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 93942-44-0
NORMAN SUSDAT
PubChem 3023025
ChemSpider 2289350.0