Molecule

ID:70036

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₅
Molecular Mass
226.22586
Exact Mass
226.08412355
Charge
0
InChI
InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)
InChIKey
DDSJXCGGOXKGSJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CC(=O)O)cc(c1OC)OC
Isomeric Smiles
C(=O)(Cc1cc(c(c(c1)OC)OC)OC)O
Calculated Properties
JChem
Acid pKa
3.68672
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.67365575
LogD (pH = 7.4)
-2.1727946
Log P
1.1379803
Molar Refractivity
56.7552
Polarizability
22.146702
Polar Surface Area
64.99
Rotatable Bonds
5
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
References
Bioactivity
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