Molecule

ID:79381

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₅
Molecular Mass
236.22068
Exact Mass
236.06847348
Charge
0
InChI
InChI=1S/C12H12O5/c1-16-9-5-3-2-4-7(9)11-8(12(14)15)6-10(13)17-11/h2-5,8,11H,6H2,1H3,(H,14,15)
InChIKey
LMMNYYZCVYAOOF-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1C1OC(=O)CC1C(=O)O
Isomeric Smiles
O1C(c2c(cccc2)OC)C(C(=O)O)CC1=O
Calculated Properties
JChem
Acid pKa
3.7976031
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.54973835
LogD (pH = 7.4)
-2.1087093
Log P
1.1547722
Molar Refractivity
57.14
Polarizability
22.68189
Polar Surface Area
72.83
Rotatable Bonds
3
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
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References
Bioactivity
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