Molecule

ID:90407

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₆O₃
Molecular Mass
218.33304
Exact Mass
218.18819469
Charge
0
InChI
InChI=1S/C12H26O3/c1-2-3-4-5-6-7-8-9-15-11-12(14)10-13/h12-14H,2-11H2,1H3
InChIKey
PMMRWKHFAAVTRP-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCOCC(CO)O
Isomeric Smiles
OCC(O)COCCCCCCCCC
Calculated Properties
JChem
Acid pKa
13.641532
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3508549
LogD (pH = 7.4)
2.3508546
Log P
2.3508549
Molar Refractivity
62.1459
Polarizability
24.762634
Polar Surface Area
49.69
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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