Molecule

ID:40662

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄S
Molecular Mass
214.2383
Exact Mass
214.0299798
Charge
0
InChI
InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5,10H,6H2,1H3
InChIKey
YYIVRXHJSZKUHR-UHFFFAOYSA-N
Canonic Smiles
OCC(=O)c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ccc(C(=O)CO)cc1)C
Calculated Properties
JChem
Acid pKa
13.71743
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.44604617
LogD (pH = 7.4)
-0.44604638
Log P
-0.44604617
Molar Refractivity
52.1666
Polarizability
20.721668
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
No Data Available
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Molecule Details
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References
Bioactivity
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