Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30587753

Structure

InChI Key LKTGVRWVTAJGMS-UHFFFAOYSA-N
Smiles CCc1ncnc(Cl)c1F
InChI
InChI=1S/C6H6ClFN2/c1-2-4-5(8)6(7)10-3-9-4/h3H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6Cl1F1N2
Molecular Weight 160.02
AlogP 1.83
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 25.78
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 137234-74-3
NORMAN SUSDAT
PubChem 16743445
ChemSpider 11340897.0