Molecule

ID:10068

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃S
Molecular Mass
198.2389
Exact Mass
198.03506518
Charge
0
InChI
InChI=1S/C9H10O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H,1-2H3
InChIKey
KAVZYDHKJNABPC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ccc(C(=O)C)cc1)C
Calculated Properties
JChem
Acid pKa
15.632658
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.37120187
LogD (pH = 7.4)
0.37120187
Log P
0.37120187
Molar Refractivity
50.4644
Polarizability
20.061296
Polar Surface Area
51.21
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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