Molecule

ID:113706

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c1-8-3-5-9(6-4-8)10(13)7-11(14)12(15)16-2/h3-6H,7H2,1-2H3
InChIKey
AINBBVVRYVUFOK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1ccc(cc1)C
Isomeric Smiles
C(=O)(CC(=O)c1ccc(cc1)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.299385
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6049213
LogD (pH = 7.4)
2.5995529
Log P
2.6049902
Molar Refractivity
57.9612
Polarizability
22.220087
Polar Surface Area
60.44
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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