Molecule

ID:93053

General Information
Structure
Molecular Formula
C₇H₈FNO₃S
Molecular Mass
205.2067232
Exact Mass
205.02089234
Charge
0
InChI
InChI=1S/C7H8FNO3S/c1-5-3-6(2)9(8)7(4-5)13(10,11)12/h3-4H,1-2H3
InChIKey
PCUDTDNTOMIWJB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)[n+](c(c1)S(=O)(=O)[O-])F
Isomeric Smiles
[n+]1(c(cc(cc1C)C)S(=O)(=O)[O-])F
Calculated Properties
JChem
Acid pKa
-3.673429
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.082364336
LogD (pH = 7.4)
-0.082364336
Log P
-2.1059656
Molar Refractivity
45.9081
Polarizability
17.54288
Polar Surface Area
61.08
Rotatable Bonds
1
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