Molecule

ID:72024

General Information
Structure
Molecular Formula
C₁₁H₁₂O₆
Molecular Mass
240.20938
Exact Mass
240.0633881
Charge
0
InChI
InChI=1S/C11H12O6/c1-16-8-3-6(4-10(12)13)7(11(14)15)5-9(8)17-2/h3,5H,4H2,1-2H3,(H,12,13)(H,14,15)
InChIKey
NOUUHGZLGUYQON-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CC(=O)O)c(cc1OC)C(=O)O
Isomeric Smiles
c1(c(cc(c(c1)OC)OC)CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2304213
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.7174656
LogD (pH = 7.4)
-5.621957
Log P
0.9532345
Molar Refractivity
57.5482
Polarizability
22.041565
Polar Surface Area
93.06
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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