Molecule

ID:39640

General Information
Structure
Molecular Formula
C₈H₈O₄S₂
Molecular Mass
232.27672
Exact Mass
231.98640074
Charge
0
InChI
InChI=1S/C8H8O4S2/c1-12-6(9)4-14-5-2-3-13-7(5)8(10)11/h2-3H,4H2,1H3,(H,10,11)
InChIKey
KZWRGFMRINRZOC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CSc1ccsc1C(=O)O
Isomeric Smiles
c1(c(ccs1)SCC(=O)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.269537
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7272535
LogD (pH = 7.4)
-1.9479059
Log P
1.4844707
Molar Refractivity
53.9643
Polarizability
20.836805
Polar Surface Area
63.6
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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