Molecule

ID:22130

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃S
Molecular Mass
212.26548
Exact Mass
212.05071524
Charge
0
InChI
InChI=1S/C10H12O3S/c1-3-14(12,13)10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3
InChIKey
KICSQJXULGTAGC-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(cc1)C(=O)C
Isomeric Smiles
c1(ccc(cc1)C(=O)C)S(=O)(=O)CC
Calculated Properties
JChem
Acid pKa
15.630019
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8801991
LogD (pH = 7.4)
0.8801991
Log P
0.8801991
Molar Refractivity
55.13
Polarizability
21.895536
Polar Surface Area
51.21
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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