Molecule
ID:80388
General Information
Molecular Formula
C₁₂H₁₈O₅
Molecular Mass
242.26832
Exact Mass
242.11542368
Charge
0
InChI
InChI=1S/C12H18O5/c1-3-16-10(14)12(11(15)17-4-2)7-5-9(13)6-8-12/h3-8H2,1-2H3
InChIKey
GDAVCKWOYPPSEU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(CCC(=O)CC1)C(=O)OCC
Isomeric Smiles
O=C(C1(C(=O)OCC)CCC(=O)CC1)OCC
Calculated Properties
JChem
Acid pKa
18.015556
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4640497
LogD (pH = 7.4)
1.4640497
Log P
1.4640497
Molar Refractivity
59.7409
Polarizability
23.796803
Polar Surface Area
69.67
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
No Data Available
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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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