Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80240442

Structure

InChI Key RLGBSGOJEYAKKB-UHFFFAOYSA-N
Smiles CCCCCCc1c(N)nc(N)nc1N
InChI
InChI=1S/C10H19N5/c1-2-3-4-5-6-7-8(11)14-10(13)15-9(7)12/h2-6H2,1H3,(H6,11,12,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H19N5
Molecular Weight 209.16
AlogP 1.01
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 105.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 94087-72-6
NORMAN SUSDAT
PubChem 3023444
ChemSpider 2289656.0