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

Structure

InChI Key FJDSLLZMUFNXHB-UHFFFAOYSA-N
Smiles O=C(N)NN=CCC(=O)OCC
InChI
InChI=1/C6H11N3O3/c1-2-12-5(10)3-4-8-9-6(7)11/h4H,2-3H2,1H3,(H3,7,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N3O3
Molecular Weight 173.08
AlogP 0.01
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 94.77
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 54977-77-4
NORMAN SUSDAT
PubChem 3016924