Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90563073

Structure

InChI Key VORRYOXJWMUREO-UHFFFAOYSA-N
Smiles Nc1ccc(O)cc1C(F)(F)F
InChI
InChI=1S/C7H6F3NO/c8-7(9,10)5-3-4(12)1-2-6(5)11/h1-3,12H,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6F3N1O1
Molecular Weight 177.04
AlogP 1.99
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 46.25
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 445-04-5
NORMAN SUSDAT
PubChem 14692834
ChemSpider 10706863.0