Molecule

ID:26281

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂S
Molecular Mass
253.36046
Exact Mass
253.11364985
Charge
0
InChI
InChI=1S/C13H19NO2S/c1-3-6-16-13(15)11-9-5-4-8(2)7-10(9)17-12(11)14/h8H,3-7,14H2,1-2H3
InChIKey
ZHNHZQACSOEZEP-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(N)sc2c1CCC(C2)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C)N)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
18.594099
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.495278
LogD (pH = 7.4)
4.495278
Log P
4.495278
Molar Refractivity
70.2909
Polarizability
26.566952
Polar Surface Area
52.32
Rotatable Bonds
4
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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