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

Structure

InChI Key AJPOOWWMZOPUCG-UHFFFAOYSA-N
Smiles Oc1ncc(cc1Cl)C(F)(F)F
InChI
InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3Cl1F3N1O1
Molecular Weight 196.99
AlogP 2.46
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 76041-71-9
NORMAN SUSDAT
PubChem 725436
ChemSpider 633432.0