Molecule

ID:73433

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-15-11-6-4-3-5-9(11)10(13)7-8-12(14)16-2/h3-6H,7-8H2,1-2H3
InChIKey
SQUAOXHPCJIDJM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCC(=O)c1ccccc1OC
Isomeric Smiles
O=C(CCC(=O)c1ccccc1OC)OC
Calculated Properties
JChem
Acid pKa
13.14448
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3439789
LogD (pH = 7.4)
1.343978
Log P
1.3439789
Molar Refractivity
58.5864
Polarizability
22.893074
Polar Surface Area
52.6
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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