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

Structure

InChI Key LRXLKHUITSXGHG-PLNGDYQASA-N
Smiles N#CC(=CNN)C(=O)OCC
InChI
InChI=1/C6H9N3O2/c1-2-11-6(10)5(3-7)4-9-8/h4,9H,2,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N3O2
Molecular Weight 155.07
AlogP -0.58
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 88.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 52632-26-5
NORMAN SUSDAT
PubChem 6378203