Molecule

ID:70903

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₂S
Molecular Mass
142.17564
Exact Mass
142.00885043
Charge
0
InChI
InChI=1S/C6H6O2S/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3,(H,7,8)
InChIKey
YJZOPBSZDIBXBG-UHFFFAOYSA-N
Canonic Smiles
Cc1sccc1C(=O)O
Isomeric Smiles
c1(c(ccs1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.3756998
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.053661093
LogD (pH = 7.4)
-1.351799
Log P
2.0571315
Molar Refractivity
35.4763
Polarizability
13.158053
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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