Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60447952

Structure

InChI Key ZEMRCKIJEFNNCO-UHFFFAOYSA-N
Smiles CCc1nc[nH]c(=O)c1F
InChI
InChI=1S/C6H7FN2O/c1-2-4-5(7)6(10)9-3-8-4/h3H,2H2,1H3,(H,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7F1N2O1
Molecular Weight 142.05
AlogP 0.88
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.01
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 137234-87-8
NORMAN SUSDAT
PubChem 10909669
ChemSpider 9084926.0