Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00874268

Structure

InChI Key XCTHZFGSVQBHBW-IUCAKERBSA-N
Smiles O=C(O)C(NC(=O)C(N)C(C)C)CC(C)C
InChI
InChI=1/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22N2O3
Molecular Weight 230.16
AlogP 1.43
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 95.91
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 3989-97-7
NORMAN SUSDAT