Molecule

ID:53519

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄O₆
Molecular Mass
218.20386
Exact Mass
218.07903817
Charge
0
InChI
InChI=1S/C9H14O6/c1-4-13-8(11)7(15-6(3)10)9(12)14-5-2/h7H,4-5H2,1-3H3
InChIKey
XZFLUEMBCUUTKI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)OCC)OC(=O)C
Isomeric Smiles
C(C(=O)OCC)(C(=O)OCC)OC(=O)C
Calculated Properties
JChem
Acid pKa
6.4647493
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.35556972
LogD (pH = 7.4)
-0.57998514
Log P
0.4002537
Molar Refractivity
48.5129
Polarizability
19.799223
Polar Surface Area
78.9
Rotatable Bonds
8
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
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References
Bioactivity
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