Molecule

ID:86353

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₂S
Molecular Mass
303.41914
Exact Mass
303.12929992
Charge
0
InChI
InChI=1S/C17H21NO2S/c1-5-20-15(19)10-14-11-21-16(18-14)12-6-8-13(9-7-12)17(2,3)4/h6-9,11H,5,10H2,1-4H3
InChIKey
ZEWYLZBYOBLIOK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1csc(n1)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
n1c(c2ccc(cc2)C(C)(C)C)scc1CC(=O)OCC
Calculated Properties
JChem
Acid pKa
19.51159
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.728016
LogD (pH = 7.4)
4.7281637
Log P
4.7281656
Molar Refractivity
95.4872
Polarizability
33.79028
Polar Surface Area
39.19
Rotatable Bonds
6
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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