Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 39AXP73C4Y
EPA CompTox DTXSID0041301

Structure

InChI Key STMMVKNOSKBEEI-UHFFFAOYSA-N
Smiles CCN(CC)c1nc(NC(C)C)nc(OC)n1
InChI
InChI=1S/C11H21N5O/c1-6-16(7-2)10-13-9(12-8(3)4)14-11(15-10)17-5/h8H,6-7H2,1-5H3,(H,12,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H21N5O1
Molecular Weight 239.17
AlogP 0.97
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 66.4
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 3004-70-4
NORMAN SUSDAT
FDA SRS 39AXP73C4Y