Molecule

ID:60502

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₄S
Molecular Mass
226.249
Exact Mass
226.0299798
Charge
0
InChI
InChI=1S/C10H10O4S/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12/h2-5H,6H2,1H3,(H,11,12)
InChIKey
OHTVEHDAPOAVIB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)SCC(=O)O
Isomeric Smiles
C(=O)(SCC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.2090046
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.52849984
LogD (pH = 7.4)
-1.703515
Log P
1.7403305
Molar Refractivity
57.0744
Polarizability
22.088589
Polar Surface Area
63.6
Rotatable Bonds
5
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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