Molecule

ID:117643

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄S
Molecular Mass
228.26488
Exact Mass
228.04562986
Charge
0
InChI
InChI=1S/C10H12O4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey
BOJGIPHAFYLYRH-UHFFFAOYSA-N
Canonic Smiles
CC(S(=O)(=O)c1ccc(cc1)C(=O)O)C
Isomeric Smiles
S(=O)(=O)(c1ccc(C(=O)O)cc1)C(C)C
Calculated Properties
JChem
Acid pKa
3.5422046
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.4021658
LogD (pH = 7.4)
-1.8134478
Log P
1.5488987
Molar Refractivity
56.3192
Polarizability
22.370811
Polar Surface Area
71.44
Rotatable Bonds
3
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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