Molecule

ID:12528

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₄S₂
Molecular Mass
248.31918
Exact Mass
248.01770086
Charge
0
InChI
InChI=1S/C9H12O4S2/c1-9(2,3)15(12,13)6-4-5-14-7(6)8(10)11/h4-5H,1-3H3,(H,10,11)
InChIKey
NCTHNAUFIOOQAK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sccc1S(=O)(=O)C(C)(C)C
Isomeric Smiles
c1c(c(sc1)C(=O)O)S(=O)(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.0798044
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.49477696
LogD (pH = 7.4)
-1.5697702
Log P
1.8945459
Molar Refractivity
57.7643
Polarizability
22.999897
Polar Surface Area
71.44
Rotatable Bonds
3
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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