Molecule

ID:10457

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₅
Molecular Mass
236.22068
Exact Mass
236.06847348
Charge
0
InChI
InChI=1S/C12H12O5/c1-16-11(14)7-10(13)8-3-5-9(6-4-8)12(15)17-2/h3-6H,7H2,1-2H3
InChIKey
PAGMDUGVIOXELP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1ccc(cc1)C(=O)OC
Isomeric Smiles
c1c(ccc(c1)C(=O)CC(=O)OC)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.0738726
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5610667
LogD (pH = 7.4)
1.0790817
Log P
1.5724928
Molar Refractivity
59.5993
Polarizability
22.998014
Polar Surface Area
69.67
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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