Molecule

ID:84565

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂S
Molecular Mass
235.30212
Exact Mass
235.06669966
Charge
0
InChI
InChI=1S/C12H13NO2S/c1-3-15-12(14)11-8(2)13-9-6-4-5-7-10(9)16-11/h4-7,13H,3H2,1-2H3
InChIKey
NCZIRXVLKKERGP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(C)Nc2c(S1)cccc2
Isomeric Smiles
S1C(=C(Nc2ccccc12)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.478686
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.971715
LogD (pH = 7.4)
1.9717115
Log P
1.971715
Molar Refractivity
69.209
Polarizability
25.365011
Polar Surface Area
38.33
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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