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

Structure

InChI Key PFAKVDNMGVXKKW-UHFFFAOYSA-N
Smiles ClCC(=NNC(=N)N)C
InChI
InChI=1/C4H9ClN4/c1-3(2-5)8-9-4(6)7/h2H2,1H3,(H4,6,7,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H9ClN4
Molecular Weight 148.05
AlogP 0.08
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 74.26
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 39670-02-5
NORMAN SUSDAT
PubChem 409850