Molecule

ID:98280

General Information
Structure
Molecular Formula
C₇H₅F₅O₂S
Molecular Mass
248.170416
Exact Mass
247.9930415
Charge
0
InChI
InChI=1S/C7H5F5O2S/c8-15(9,10,11,12)6-1-2-7(14)5(3-6)4-13/h1-4,14H
InChIKey
GNLGOMVJAGNVSE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1O)S(F)(F)(F)(F)F
Isomeric Smiles
S(c1cc(c(cc1)O)C=O)(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
6.792349
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9487512
LogD (pH = 7.4)
3.2714233
Log P
3.9703
Molar Refractivity
47.3015
Polarizability
16.712126
Polar Surface Area
37.3
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
暂无数据
点击上传数据
References
Bioactivity
Navigation