Molecule

ID:129520

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₉NaO₃S
Molecular Mass
348.47583
Exact Mass
348.17351007
Charge
0
InChI
InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21;/h12,14-16H,2-11,13H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKey
VQOIVBPFDDLTSX-UHFFFAOYSA-M
Canonic Smiles
CCCCCCCCCCCCc1cccc(c1)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
CCCCCCCCCCCCc1cc(ccc1)S(=O)(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-1.7400734
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.1814365
LogD (pH = 7.4)
4.1814303
Log P
6.5578294
Molar Refractivity
91.211
Polarizability
36.82821
Polar Surface Area
57.2
Rotatable Bonds
12
Lipinski's Rule of Five
false
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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