Molecule

ID:59109

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄S
Molecular Mass
214.2383
Exact Mass
214.0299798
Charge
0
InChI
InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
AQDHXMBUTDLAMD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(CC(=O)O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.1463294
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0660162
LogD (pH = 7.4)
-2.192889
Log P
1.2615267
Molar Refractivity
50.9384
Polarizability
20.498554
Polar Surface Area
71.44
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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