Molecule

ID:26480

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₂S
Molecular Mass
289.39256
Exact Mass
289.11364985
Charge
0
InChI
InChI=1S/C16H19NO2S/c1-5-19-16(18)14-13(11(4)20-15(14)17)12-7-6-9(2)10(3)8-12/h6-8H,5,17H2,1-4H3
InChIKey
SVZJECUEJBBHNI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc(c1c1ccc(c(c1)C)C)C
Isomeric Smiles
c1(c(sc(c1c1cc(c(cc1)C)C)C)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.509024
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.420972
LogD (pH = 7.4)
5.420972
Log P
5.420972
Molar Refractivity
84.0729
Polarizability
32.627422
Polar Surface Area
52.32
Rotatable Bonds
4
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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