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

Structure

InChI Key WLNTVTDTBKPTCA-UHFFFAOYSA-N
Smiles ClC1=CN=C(N=NC2=CC=C(N)C=C2N)C=C1
InChI
InChI=1/C11H10ClN5/c12-7-1-4-11(15-6-7)17-16-10-3-2-8(13)5-9(10)14/h1-6H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10ClN5
Molecular Weight 247.06
AlogP 3.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 89.65
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 33006-91-6
NORMAN SUSDAT
PubChem 118377