Molecule

ID:87011

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃S
Molecular Mass
198.2389
Exact Mass
198.03506518
Charge
0
InChI
InChI=1S/C9H10O3S/c1-12-9(10)7-13(11)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey
JPPXZUDQIXZLIL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CS(=O)c1ccccc1
Isomeric Smiles
S(=O)(c1ccccc1)CC(=O)OC
Calculated Properties
JChem
Acid pKa
13.920831
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.78710544
LogD (pH = 7.4)
0.7871053
Log P
0.7871055
Molar Refractivity
51.1899
Polarizability
20.230242
Polar Surface Area
43.37
Rotatable Bonds
4
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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