Molecule

ID:119942

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₅
Molecular Mass
224.20998
Exact Mass
224.06847348
Charge
0
InChI
InChI=1S/C11H12O5/c1-7(13)16-11-9(14-2)4-8(6-12)5-10(11)15-3/h4-6H,1-3H3
InChIKey
CSWKYHGBYCNZAS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)cc(c1OC(=O)C)OC
Isomeric Smiles
c1(c(cc(cc1OC)C=O)OC)OC(=O)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.98
LogD (pH = 5.5)
0.98
Log P
0.98
Rotatable Bonds
5
H Donor
0
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
-4.62
Polar Surface Area
61.83
Polarizability
21.99
Molar Refractivity
56.70
LOG S
-1.75
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
References
Bioactivity
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