Molecule

ID:83158

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₃S
Molecular Mass
158.17504
Exact Mass
158.00376505
Charge
0
InChI
InChI=1S/C6H6O3S/c1-9-4-2-3-10-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
LSSMRBBQCHSDNS-UHFFFAOYSA-N
Canonic Smiles
COc1ccsc1C(=O)O
Isomeric Smiles
s1ccc(c1C(=O)O)OC
Calculated Properties
JChem
Acid pKa
4.080228
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.046586476
LogD (pH = 7.4)
-1.7252239
Log P
1.3860388
Molar Refractivity
36.6673
Polarizability
13.976541
Polar Surface Area
46.53
Rotatable Bonds
2
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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