Molecule

ID:392

General Information
Structure
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Molecular Formula
C₁₆H₃₁NaO₄
Molecular Mass
310.40471
Exact Mass
310.21200375
Charge
0
InChI
InChI=1S/2C8H16O2.Na/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+1/p-1
InChIKey
MSRILKIQRXUYCT-UHFFFAOYSA-M
Canonic Smiles
CCCC(C(=O)[O-])CCC.CCCC(C(=O)O)CCC.[Na+]
Isomeric Smiles
[Na+].OC(=O)C(CCC)CCC.[O-]C(=O)C(CCC)CCC
Calculated Properties
JChem
LogD (pH = 7.4)
0.56
LogD (pH = 5.5)
2.28
Log P
2.80
Rotatable Bonds
10
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
5.14
Polar Surface Area
40.13
Polarizability
16.59
Molar Refractivity
51.09
LOG S
-2.42
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
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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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