Molecule

ID:70801

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₃S
Molecular Mass
158.17504
Exact Mass
158.00376505
Charge
0
InChI
InChI=1S/C6H6O3S/c1-9-5-3-10-2-4(5)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
KEYPLCJVNVJJQK-UHFFFAOYSA-N
Canonic Smiles
COc1cscc1C(=O)O
Isomeric Smiles
c1c(c(cs1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.21673
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.04926534
LogD (pH = 7.4)
-1.768404
Log P
1.2535994
Molar Refractivity
36.8832
Polarizability
13.970626
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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