Molecule

ID:28968

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂S
Molecular Mass
249.3287
Exact Mass
249.08234973
Charge
0
InChI
InChI=1S/C13H15NO2S/c1-15-10-5-6-13(16-2)12(8-10)14-9-11-4-3-7-17-11/h3-8,14H,9H2,1-2H3
InChIKey
LIAZQHIXKKKKOL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NCc1cccs1)OC
Isomeric Smiles
c1(NCc2sccc2)cc(ccc1OC)OC
Calculated Properties
JChem
Acid pKa
17.39042
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7644415
LogD (pH = 7.4)
2.7679904
Log P
2.768036
Molar Refractivity
70.6807
Polarizability
26.590614
Polar Surface Area
30.49
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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