Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80201932

Structure

InChI Key KTWOUYVBZDZRNV-UHFFFAOYSA-N
Smiles CCCn1c(N)cc(=O)[nH]c1=O
InChI
InChI=1S/C7H11N3O2/c1-2-3-10-5(8)4-6(11)9-7(10)12/h4H,2-3,8H2,1H3,(H,9,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11N3O2
Molecular Weight 169.09
AlogP -0.06
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 81.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 53681-47-3
NORMAN SUSDAT
PubChem 104562
ChemSpider 94397.0