Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40200921

Structure

InChI Key UEUMMYRZUZKMRI-UHFFFAOYSA-N
Smiles CCn1c(=O)[nH]nc1CC
InChI
InChI=1S/C6H11N3O/c1-3-5-7-8-6(10)9(5)4-2/h3-4H2,1-2H3,(H,8,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N3O1
Molecular Weight 141.09
AlogP 0.57
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 50.94
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 52883-26-8
NORMAN SUSDAT
PubChem 104346
ChemSpider 94202.0