Molecule

ID:42903

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₂S
Molecular Mass
244.30888
Exact Mass
244.05580062
Charge
0
InChI
InChI=1S/C14H12O2S/c1-17(16)14-5-3-2-4-13(14)12-8-6-11(10-15)7-9-12/h2-10H,1H3
InChIKey
SCIJKDIZGGPJFV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1ccccc1S(=O)C
Isomeric Smiles
c1(S(=O)C)c(c2ccc(C=O)cc2)cccc1
Calculated Properties
JChem
Acid pKa
19.330652
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0663881
LogD (pH = 7.4)
2.0663881
Log P
2.0663881
Molar Refractivity
72.1398
Polarizability
28.64762
Polar Surface Area
34.14
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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