Molecule
ID:117942
General Information
Molecular Formula
C₆H₈O₅S
Molecular Mass
192.18972
Exact Mass
192.00924436
Charge
0
InChI
InChI=1S/C6H8O5S/c1-4-5(6(7)8)12(9,10)3-2-11-4/h2-3H2,1H3,(H,7,8)
InChIKey
CADWMFXAOSMONN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=C(C)OCCS1(=O)=O
Isomeric Smiles
S1(=O)(=O)C(=C(OCC1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3022516
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.4471374
LogD (pH = 7.4)
-4.6920414
Log P
-1.266418
Molar Refractivity
41.3639
Polarizability
16.42843
Polar Surface Area
80.67
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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