Molecule
ID:66236
General Information
Molecular Formula
C₆H₆O₃S
Molecular Mass
158.17504
Exact Mass
158.00376505
Charge
0
InChI
InChI=1S/C6H6O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,6,8-9H
InChIKey
QWJMABWHVYMFFF-UHFFFAOYSA-N
Canonic Smiles
OC(C(=O)c1cccs1)O
Isomeric Smiles
C(=O)(C(O)O)c1cccs1
Calculated Properties
JChem
Acid pKa
10.390322
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3377814
LogD (pH = 7.4)
0.33734357
Log P
0.33778697
Molar Refractivity
36.2513
Polarizability
14.096147
Polar Surface Area
57.53
Rotatable Bonds
2
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
No Data Available
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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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