Molecule

ID:26460

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₂S
Molecular Mass
303.41914
Exact Mass
303.12929992
Charge
0
InChI
InChI=1S/C17H21NO2S/c1-5-10(2)12-6-8-13(9-7-12)14-11(3)21-16(18)15(14)17(19)20-4/h6-10H,5,18H2,1-4H3
InChIKey
QTFBTADWEOWTNH-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)c1c(C)sc(c1C(=O)OC)N)C
Isomeric Smiles
c1(c(sc(c1c1ccc(cc1)C(CC)C)C)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.516495
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.7268987
LogD (pH = 7.4)
5.7268987
Log P
5.7268987
Molar Refractivity
88.0337
Polarizability
34.548668
Polar Surface Area
52.32
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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