Molecule

ID:26297

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃S
Molecular Mass
255.33328
Exact Mass
255.09291441
Charge
0
InChI
InChI=1S/C12H17NO3S/c1-15-6-7-16-12(14)10-8-4-2-3-5-9(8)17-11(10)13/h2-7,13H2,1H3
InChIKey
UIUDQLUISITCIL-UHFFFAOYSA-N
Canonic Smiles
COCCOC(=O)c1c(N)sc2c1CCCC2
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)OCCOC
Calculated Properties
JChem
Acid pKa
18.612226
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2819529
LogD (pH = 7.4)
3.2819529
Log P
3.2819529
Molar Refractivity
67.5132
Polarizability
25.461395
Polar Surface Area
61.55
Rotatable Bonds
5
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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