Molecule

ID:54128

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀O₄
Molecular Mass
158.1519
Exact Mass
158.0579088
Charge
0
InChI
InChI=1S/C7H10O4/c1-3-11-7(10)6(9)4-5(2)8/h3-4H2,1-2H3
InChIKey
OYQVQWIASIXXRT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)CC(=O)C
Isomeric Smiles
CC(=O)CC(=O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.359073
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0231633
LogD (pH = 7.4)
0.9785176
Log P
1.0237633
Molar Refractivity
37.4026
Polarizability
14.646735
Polar Surface Area
60.44
Rotatable Bonds
5
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
References
Bioactivity
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