Molecule

ID:110897

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₆
Molecular Mass
240.20938
Exact Mass
240.0633881
Charge
0
InChI
InChI=1S/C11H12O6/c1-7-2-3-8(16-5-10(12)13)9(4-7)17-6-11(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKey
XNWHXCLJBFNQDQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc(C)ccc1OCC(=O)O
Isomeric Smiles
Cc1ccc(OCC(=O)O)c(OCC(=O)O)c1
Calculated Properties
JChem
Acid pKa
3.0374765
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-3.0653594
LogD (pH = 7.4)
-5.664261
Log P
1.1272913
Molar Refractivity
56.1948
Polarizability
22.000032
Polar Surface Area
93.06
Rotatable Bonds
6
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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