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

Structure

InChI Key FGENXPNYGNZCEB-UHFFFAOYSA-N
Smiles CC(C)Sc1ncccc1OCC(F)(F)F
InChI
InChI=1S/C10H12F3NOS/c1-7(2)16-9-8(4-3-5-14-9)15-6-10(11,12)13/h3-5,7H,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12F3N1O1S1
Molecular Weight 251.06
AlogP 3.52
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 22.12
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 256473-05-9
NORMAN SUSDAT
PubChem 12992128