Molecule
ID:86326
General Information
Molecular Formula
C₉H₁₄O₄
Molecular Mass
186.20506
Exact Mass
186.08920893
Charge
0
InChI
InChI=1S/C9H14O4/c1-4-13-9(12)8(7(3)11)5-6(2)10/h8H,4-5H2,1-3H3
InChIKey
WANUOLLLVOSMFL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)C)CC(=O)C
Isomeric Smiles
O=C(C(C(=O)C)CC(=O)C)OCC
Calculated Properties
JChem
Acid pKa
12.524826
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.73148227
LogD (pH = 7.4)
0.73147905
Log P
0.49814898
Molar Refractivity
46.4486
Polarizability
18.287598
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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