Molecule

ID:79521

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₅
Molecular Mass
224.20998
Exact Mass
224.06847348
Charge
0
InChI
InChI=1S/C11H12O5/c1-5(12)9-7(14)4-8(16-3)10(6(2)13)11(9)15/h4,14-15H,1-3H3
InChIKey
ZUQRDBCPZDOGMJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(O)c(c(c1C(=O)C)O)C(=O)C
Isomeric Smiles
O=C(c1c(cc(c(c1O)C(=O)C)O)OC)C
Calculated Properties
JChem
Acid pKa
8.676368
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.2734523
LogD (pH = 7.4)
2.251543
Log P
2.2737389
Molar Refractivity
57.2886
Polarizability
21.612059
Polar Surface Area
83.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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