Molecule

ID:26408

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₂S
Molecular Mass
289.39256
Exact Mass
289.11364985
Charge
0
InChI
InChI=1S/C16H19NO2S/c1-4-19-16(18)14-13(9-20-15(14)17)12-7-5-11(6-8-12)10(2)3/h5-10H,4,17H2,1-3H3
InChIKey
AVVSSBPDKUXIQQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)scc1c1ccc(cc1)C(C)C
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)C(C)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.600328
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.993277
LogD (pH = 7.4)
4.993277
Log P
4.993277
Molar Refractivity
83.125
Polarizability
32.786762
Polar Surface Area
52.32
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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