Molecule

ID:93138

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂O₂S
Molecular Mass
204.1938464
Exact Mass
204.00565687
Charge
0
InChI
InChI=1S/C8H6F2O2S/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)
InChIKey
PMMXGBDANHYUQG-UHFFFAOYSA-N
Canonic Smiles
FC(Sc1cccc(c1)C(=O)O)F
Isomeric Smiles
S(c1cc(ccc1)C(=O)O)C(F)F
Calculated Properties
JChem
Acid pKa
3.9267015
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7386304
LogD (pH = 7.4)
0.11900811
Log P
3.3185997
Molar Refractivity
46.2509
Polarizability
17.152637
Polar Surface Area
37.3
Rotatable Bonds
3
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