Molecule

ID:85769

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O₅S
Molecular Mass
222.25876
Exact Mass
222.05619455
Charge
0
InChI
InChI=1S/C8H10O3S.2H2O/c1-6-3-4-7(2)8(5-6)12(9,10)11;;/h3-5H,1-2H3,(H,9,10,11);2*1H2
InChIKey
JTZNHHUWLGOSQL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)S(=O)(=O)O)C.O.O
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1C)C)O.O.O
Calculated Properties
JChem
Acid pKa
-1.9395026
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.19539975
LogD (pH = 7.4)
-0.19540344
Log P
2.1809952
Molar Refractivity
46.7629
Polarizability
18.463673
Polar Surface Area
54.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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