Molecule

ID:111284

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NaO₂
Molecular Mass
166.19327
Exact Mass
166.096974
Charge
0
InChI
InChI=1S/C8H16O2.Na/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
InChIKey
VYPDUQYOLCLEGS-UHFFFAOYSA-M
Canonic Smiles
CCCCC(C(=O)[O-])CC.[Na+]
Isomeric Smiles
[Na+].CCCCC(CC)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
5.144522
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2845745
LogD (pH = 7.4)
0.563084
Log P
2.7984512
Molar Refractivity
51.0862
Polarizability
15.86637
Polar Surface Area
40.13
Rotatable Bonds
5
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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