Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10887142

Structure

InChI Key KYPAKYGHFWEDLY-UHFFFAOYSA-N
Smiles O=C(ON=C(C)CC)NCC1(C)CC(NC(=O)ON=C(C)CC)CC(C)(C)C1
InChI
InChI=1/C20H36N4O4/c1-8-14(3)23-27-17(25)21-13-20(7)11-16(10-19(5,6)12-20)22-18(26)28-24-15(4)9-2/h16H,8-13H2,1-7H3,(H,21,25)(H,22,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H36N4O4
Molecular Weight 396.27
AlogP 5.0
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 108.36
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 68083-48-7
NORMAN SUSDAT
PubChem 107095