Molecule

ID:78907

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₃S
Molecular Mass
208.23372
Exact Mass
208.01941512
Charge
0
InChI
InChI=1S/C10H8O3S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5,11H,1H3
InChIKey
KNSQDHMBDAMMNO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc2c(c1O)cccc2
Isomeric Smiles
s1c(c(c2c1cccc2)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.141884
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.330674
LogD (pH = 7.4)
3.2626119
Log P
3.3316216
Molar Refractivity
53.1884
Polarizability
21.544983
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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