Molecule

ID:9335

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃OS
Molecular Mass
194.1742096
Exact Mass
194.00132044
Charge
0
InChI
InChI=1S/C7H5F3OS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
InChIKey
YYCPTWHVKSATQK-UHFFFAOYSA-N
Canonic Smiles
FC(Sc1ccc(cc1)O)(F)F
Isomeric Smiles
c1c(ccc(c1)O)SC(F)(F)F
Calculated Properties
JChem
Acid pKa
8.943838
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6382515
LogD (pH = 7.4)
3.6262445
Log P
3.6384068
Molar Refractivity
41.0244
Polarizability
15.241031
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation