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

Structure

InChI Key DMLIIWGDMRBECT-MBVLSBFJSA-N
Smiles N#CN=C(OC)C=C(OC)N
InChI
InChI=1/C6H9N3O2/c1-10-5(8)3-6(11-2)9-4-7/h3H,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N3O2
Molecular Weight 155.07
AlogP -0.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 80.63
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 77087-96-8
NORMAN SUSDAT
PubChem 20843441