Molecule

ID:66248

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₃S
Molecular Mass
208.23372
Exact Mass
208.01941512
Charge
0
InChI
InChI=1S/C10H6O2S.H2O/c11-6-8(12)10-5-7-3-1-2-4-9(7)13-10;/h1-6H;1H2
InChIKey
NWCCIQURMMHQAA-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1cc2c(s1)cccc2.O
Isomeric Smiles
c1ccc2c(c1)cc(s2)C(=O)C=O.O
Calculated Properties
JChem
Acid pKa
13.0457115
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6290283
LogD (pH = 7.4)
2.6290274
Log P
2.6290283
Molar Refractivity
50.4413
Polarizability
20.315615
Polar Surface Area
34.14
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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