Molecule

ID:121820

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀O₃S
Molecular Mass
256.3611
Exact Mass
256.1133155
Charge
0
InChI
InChI=1S/C13H20O3S/c1-8-12-5-9-2-10-4-11(3-9)7-13(12,6-10)16-17(8,14)15/h8-12H,2-7H2,1H3
InChIKey
XRDLIOJNINEUQK-UHFFFAOYSA-N
Canonic Smiles
CC1C2CC3CC4CC2(OS1(=O)=O)CC(C3)C4
Isomeric Smiles
S1(=O)(=O)OC23C(C1C)CC1CC(C3)CC(C2)C1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1629436
LogD (pH = 7.4)
2.1629436
Log P
2.1629436
Molar Refractivity
63.9382
Polarizability
26.653477
Polar Surface Area
43.37
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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