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

Structure

InChI Key CYPGNVSXMAUSJY-CXUHLZMHSA-N
Smiles NC(N)=NN=C1/CCc2c(cccc12)C(N)=N
InChI
InChI=1S/C11H14N6/c12-10(13)8-3-1-2-7-6(8)4-5-9(7)16-17-11(14)15/h1-3H,4-5H2,(H3,12,13)(H4,14,15,17)/b16-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14N6
Molecular Weight 230.13
AlogP 0.1
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 124.13
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 149400-88-4
NORMAN SUSDAT