Molecule

ID:10848

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₂S₂
Molecular Mass
259.38818
Exact Mass
259.07007079
Charge
0
InChI
InChI=1S/C11H17NO2S2/c1-9-8-16-11(12-9)15-7-5-3-2-4-6-10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKey
JHUHIEQJCGXEMA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCCSc1scc(n1)C
Isomeric Smiles
n1c(scc1C)SCCCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.662861
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4128664
LogD (pH = 7.4)
0.63532317
Log P
3.309461
Molar Refractivity
67.4813
Polarizability
26.374895
Polar Surface Area
50.19
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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