Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00888981

Structure

InChI Key HSOFIFZZCZLBFE-UHFFFAOYSA-N
Smiles CCCOc1n[nH]c(=O)n1C
InChI
InChI=1S/C6H11N3O2/c1-3-4-11-6-8-7-5(10)9(6)2/h3-4H2,1-2H3,(H,7,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N3O2
Molecular Weight 157.09
AlogP 0.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 60.17
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 145027-96-9
NORMAN SUSDAT
PubChem 11321092
ChemSpider 9496046.0