Molecule
ID:32187
General Information
Molecular Formula
C₁₂H₁₈O₄
Molecular Mass
226.26892
Exact Mass
226.12050906
Charge
0
InChI
InChI=1S/C12H18O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h9H,2-8H2,1H3
InChIKey
AENZJLQZKJPTQT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)CC(=O)C1CCCCC1
Isomeric Smiles
C(=O)(CC(=O)C1CCCCC1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
7.997795
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1358883
LogD (pH = 7.4)
3.0395708
Log P
3.1372654
Molar Refractivity
58.6048
Polarizability
23.059357
Polar Surface Area
60.44
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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