Molecule

ID:41380

General Information
Structure
Molecular Formula
C₉H₁₀O₃S
Molecular Mass
198.2389
Exact Mass
198.03506518
Charge
0
InChI
InChI=1S/C9H10O3S/c1-12-9(10)7-5-3-4-6-8(7)13(2)11/h3-6H,1-2H3
InChIKey
OAPYIFWRUTZGOY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1S(=O)C
Isomeric Smiles
c1(c(S(=O)C)cccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
19.243126
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7101374
LogD (pH = 7.4)
0.7101374
Log P
0.7101374
Molar Refractivity
52.4449
Polarizability
20.204268
Polar Surface Area
43.37
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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