Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9067487

Structure

InChI Key AXJZCJSXNZZMDU-UHFFFAOYSA-N
Smiles Cc1[nH]cnc1CO
InChI
InChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8N2O1
Molecular Weight 112.06
AlogP 0.21
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 48.91
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 29636-87-1
NORMAN SUSDAT
PubChem 122433
ChemSpider 109163.0