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

Structure

InChI Key UGSWODSVJMNCNG-UHFFFAOYSA-N
Smiles Cl.O=C2C(N=Nc1cc(C)ccc1OC)C(C)=N/N2C(=N)N
InChI
InChI=1/C13H16N6O2.ClH/c1-7-4-5-10(21-3)9(6-7)16-17-11-8(2)18-19(12(11)20)13(14)15;/h4-6,11H,1-3H3,(H3,14,15);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17ClN6O2
Molecular Weight 324.11
AlogP 1.99
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 116.49
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 68936-08-3
NORMAN SUSDAT