Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068144

Structure

InChI Key KJDUOAYSUMEGDN-UHFFFAOYSA-N
Smiles Cc1c(C#N)c(NCCO)nc(NCCO)c1
InChI
InChI=1S/C11H16N4O2/c1-8-6-10(13-2-4-16)15-11(9(8)7-12)14-3-5-17/h6,16-17H,2-5H2,1H3,(H2,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16N4O2
Molecular Weight 236.13
AlogP -0.51
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 104.43
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 38841-88-2
NORMAN SUSDAT
PubChem 170127
ChemSpider 148762.0