Molecule

ID:101625

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂S
Molecular Mass
249.3287
Exact Mass
249.08234973
Charge
0
InChI
InChI=1S/C13H15NO2S/c1-3-16-12(15)8-17-13-9(2)14-11-7-5-4-6-10(11)13/h4-7,14H,3,8H2,1-2H3
InChIKey
JGBGVTWDRSJBPN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CSc1c(C)[nH]c2c1cccc2
Isomeric Smiles
c1(c([nH]c2c1cccc2)C)SCC(=O)OCC
Calculated Properties
JChem
Acid pKa
15.726249
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5691378
LogD (pH = 7.4)
2.5691378
Log P
2.5691378
Molar Refractivity
70.803
Polarizability
28.484024
Polar Surface Area
42.09
Rotatable Bonds
5
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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