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

Structure

InChI Key WLTSTDGGFCQWTK-UHFFFAOYSA-N
Smiles ClC1=CC=CC(C=NNC(=N)N)=C1Cl
InChI
InChI=1/C8H8Cl2N4/c9-6-3-1-2-5(7(6)10)4-13-14-8(11)12/h1-4H,(H4,11,12,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl2N4
Molecular Weight 230.01
AlogP 1.81
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 74.26
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 94023-67-3
NORMAN SUSDAT
PubChem 96297