Molecule

ID:85446

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₃S
Molecular Mass
208.23372
Exact Mass
208.01941512
Charge
0
InChI
InChI=1S/C10H8O3S/c1-13-7-4-2-3-6-5-8(10(11)12)14-9(6)7/h2-5H,1H3,(H,11,12)
InChIKey
QJWNYHKOXLTWOA-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1sc(c2)C(=O)O
Isomeric Smiles
s1c2c(cccc2OC)cc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.352304
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3485122
LogD (pH = 7.4)
-0.9328639
Log P
2.4816217
Molar Refractivity
52.9016
Polarizability
21.374716
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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