Molecule

ID:26491

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₅NO₂S
Molecular Mass
331.4723
Exact Mass
331.16060005
Charge
0
InChI
InChI=1S/C19H25NO2S/c1-11(2)22-18(21)16-15(12(3)23-17(16)20)13-7-9-14(10-8-13)19(4,5)6/h7-11H,20H2,1-6H3
InChIKey
QGKSVOWLTXNSMV-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1c(N)sc(c1c1ccc(cc1)C(C)(C)C)C)C
Isomeric Smiles
c1(c(sc(c1c1ccc(C(C)(C)C)cc1)C)N)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
18.501133
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.35576
LogD (pH = 7.4)
6.35576
Log P
6.35576
Molar Refractivity
97.0752
Polarizability
38.237114
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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