Molecule

ID:26307

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂S
Molecular Mass
239.33388
Exact Mass
239.09799979
Charge
0
InChI
InChI=1S/C12H17NO2S/c1-2-15-12(14)10-8-6-4-3-5-7-9(8)16-11(10)13/h2-7,13H2,1H3
InChIKey
XTUHIGALMIGZST-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc2c1CCCCC2
Isomeric Smiles
c1(c(sc2c1CCCCC2)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.617495
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.130305
LogD (pH = 7.4)
4.130305
Log P
4.130305
Molar Refractivity
65.8193
Polarizability
24.73253
Polar Surface Area
52.32
Rotatable Bonds
3
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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