Molecule

ID:41576

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₄S
Molecular Mass
188.20102
Exact Mass
188.01432974
Charge
0
InChI
InChI=1S/C7H8O4S/c1-10-5-3-4(8)6(12-5)7(9)11-2/h3,8H,1-2H3
InChIKey
JWVGLUKLEKSZEL-UHFFFAOYSA-N
Canonic Smiles
COc1sc(c(c1)O)C(=O)OC
Isomeric Smiles
c1(c(cc(s1)OC)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.330088
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2437494
LogD (pH = 7.4)
2.1983151
Log P
2.2443635
Molar Refractivity
42.5772
Polarizability
16.714684
Polar Surface Area
55.76
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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