Molecule

ID:105062

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₃S
Molecular Mass
186.2282
Exact Mass
186.03506518
Charge
0
InChI
InChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChIKey
IRLYGRLEBKCYPY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)S(=O)(=O)O)C
Isomeric Smiles
Cc1cc(c(C)cc1)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-1.9395026
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.19539975
LogD (pH = 7.4)
-0.19540344
Log P
2.1809952
Molar Refractivity
46.7629
Polarizability
18.463673
Polar Surface Area
54.37
Rotatable Bonds
1
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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