Molecule

ID:89406

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₅
Molecular Mass
236.22068
Exact Mass
236.06847348
Charge
0
InChI
InChI=1S/C12H12O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-6H,1-3H3
InChIKey
QODJHYBESCIPOG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Oc1cc(OC(=O)C)cc(c1)C(=O)C
Isomeric Smiles
O=C(c1cc(cc(c1)OC(=O)C)OC(=O)C)C
Calculated Properties
JChem
Acid pKa
15.726866
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7454153
LogD (pH = 7.4)
0.7454153
Log P
0.7454153
Molar Refractivity
58.7256
Polarizability
22.984337
Polar Surface Area
69.67
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
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Molecule Details
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References
Bioactivity
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