Molecule

ID:694

General Information
Structure
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Molecular Formula
C₁₂H₂₅NaO₄S
Molecular Mass
288.37927
Exact Mass
288.13712456
Charge
0
InChI
InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKey
DBMJMQXJHONAFJ-UHFFFAOYSA-M
Canonic Smiles
CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
Isomeric Smiles
[Na+].CCCCCCCCCCCCOS(=O)(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
2.04
LogD (pH = 5.5)
2.04
Log P
4.42
Rotatable Bonds
12
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-1.45
Polar Surface Area
66.43
Polarizability
31.19
Molar Refractivity
67.81
LOG S
-4.80
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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