Molecule

ID:41834

General Information
Structure
Molecular Formula
C₁₁H₇FO₂S
Molecular Mass
222.2354832
Exact Mass
222.01507868
Charge
0
InChI
InChI=1S/C11H7FO2S/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
InChIKey
YOFXYDVYMHOXSY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1ccc(s1)C(=O)O
Isomeric Smiles
s1c(ccc1c1ccc(cc1)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3495572
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1946162
LogD (pH = 7.4)
-0.084779434
Log P
3.3303435
Molar Refractivity
55.3408
Polarizability
21.951632
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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