Molecule
ID:112881
General Information
Molecular Formula
C₅H₁₀O₆
Molecular Mass
166.1293
Exact Mass
166.04773804
Charge
0
InChI
InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)
InChIKey
QXKAIJAYHKCRRA-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(C(=O)O)O)O)O
Isomeric Smiles
OCC(O)C(O)C(O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3931398
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-4.873542
LogD (pH = 7.4)
-6.1840506
Log P
-2.7794094
Molar Refractivity
32.3085
Polarizability
13.306913
Polar Surface Area
118.22
Rotatable Bonds
4
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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