Molecule

ID:136715

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₆N₂O₆S
Molecular Mass
338.42034
Exact Mass
338.15115756
Charge
0
InChI
InChI=1S/C8H15N2.C5H12O6S/c1-3-4-5-10-7-6-9(2)8-10;1-9-2-3-10-4-5-11-12(6,7)8/h6-8H,3-5H2,1-2H3;2-5H2,1H3,(H,6,7,8)/q+1;/p-1
InChIKey
BSQPRRIYLXHOGO-UHFFFAOYSA-M
Canonic Smiles
CCCCn1cc[n+](c1)C.COCCOCCOS(=O)(=O)[O-]
Isomeric Smiles
CCCCn1cc[n+](c1)C.COCCOCCOS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-1.7655116
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-2.9339356
LogD (pH = 7.4)
-2.9339411
Log P
-0.5575423
Molar Refractivity
39.2184
Polarizability
16.82561
Polar Surface Area
84.89
Rotatable Bonds
10
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
References
Bioactivity
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