Molecule

ID:26278

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂S
Molecular Mass
253.36046
Exact Mass
253.11364985
Charge
0
InChI
InChI=1S/C13H19NO2S/c1-3-8(2)16-13(15)11-9-6-4-5-7-10(9)17-12(11)14/h8H,3-7,14H2,1-2H3
InChIKey
AATLUXISVORLDM-UHFFFAOYSA-N
Canonic Smiles
CCC(OC(=O)c1c(N)sc2c1CCCC2)C
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)OC(CC)C
Calculated Properties
JChem
Acid pKa
18.609207
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.6248336
LogD (pH = 7.4)
4.6248336
Log P
4.6248336
Molar Refractivity
70.1611
Polarizability
26.566975
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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