Molecule

ID:24126

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₂S
Molecular Mass
142.17564
Exact Mass
142.00885043
Charge
0
InChI
InChI=1S/C6H6O2S/c1-4-2-5(3-9-4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
VFORWJLUXKGLAH-UHFFFAOYSA-N
Canonic Smiles
Cc1scc(c1)C(=O)O
Isomeric Smiles
c1(cc(sc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5581195
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.121397085
LogD (pH = 7.4)
-1.3000686
Log P
2.0571315
Molar Refractivity
35.4763
Polarizability
13.15773
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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