Molecule

ID:102796

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀O₄S
Molecular Mass
190.2169
Exact Mass
190.0299798
Charge
0
InChI
InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2
InChIKey
KJIFKLIQANRMOU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)O.O
Isomeric Smiles
O.Cc1ccc(cc1)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.1372879
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7088225
LogD (pH = 7.4)
-0.7088248
Log P
1.6675739
Molar Refractivity
41.7217
Polarizability
16.707253
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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