Molecule

ID:134240

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₉NO₃S
Molecular Mass
279.43926
Exact Mass
279.18681479
Charge
0
InChI
InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3
InChIKey
QZRAABPTWGFNIU-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCC[N+](CCCS(=O)(=O)[O-])(C)C
Isomeric Smiles
CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-0.80026555
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.23385796
LogD (pH = 7.4)
0.23385817
Log P
-1.7897431
Molar Refractivity
86.6093
Polarizability
30.647337
Polar Surface Area
57.2
Rotatable Bonds
11
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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