Molecule

ID:26313

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂S
Molecular Mass
253.36046
Exact Mass
253.11364985
Charge
0
InChI
InChI=1S/C13H19NO2S/c1-2-16-13(15)11-9-7-5-3-4-6-8-10(9)17-12(11)14/h2-8,14H2,1H3
InChIKey
ZSABKNXVRORVFD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc2c1CCCCCC2
Isomeric Smiles
c1(c(sc2c1CCCCCC2)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.617496
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5748734
LogD (pH = 7.4)
4.5748734
Log P
4.5748734
Molar Refractivity
70.4203
Polarizability
26.566961
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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