Molecule

ID:121815

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃S
Molecular Mass
226.29206
Exact Mass
226.06636531
Charge
0
InChI
InChI=1S/C11H14O3S/c1-11(2,3)15(13,14)10-7-5-4-6-9(10)8-12/h4-8H,1-3H3
InChIKey
KNWMZVVKEWFVQQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1S(=O)(=O)C(C)(C)C
Isomeric Smiles
S(=O)(=O)(c1c(C=O)cccc1)C(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.036584
LogD (pH = 7.4)
2.036584
Log P
2.036584
Molar Refractivity
60.2022
Polarizability
23.73477
Polar Surface Area
51.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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