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

Structure

InChI Key PKTSBFXIHLYGEY-UHFFFAOYSA-N
Smiles [O-]C(=O)c1ccc(F)c(Cl)c1
InChI
InChI=1S/C7H4ClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl1F1O2
Molecular Weight 173.99
AlogP 2.18
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 403-16-7
NORMAN SUSDAT