Molecule

ID:59690

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₆
Molecular Mass
264.23078
Exact Mass
264.0633881
Charge
0
InChI
InChI=1S/C13H12O6/c1-2-18-11(16)3-7-4-12(17)19-10-6-8(14)5-9(15)13(7)10/h4-6,14-15H,2-3H2,1H3
InChIKey
ONXVDIQDSYRPNN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1cc(=O)oc2c1c(O)cc(c2)O
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(cc2O)O)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
7.3876705
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.097099
LogD (pH = 7.4)
0.78870827
Log P
1.1026524
Molar Refractivity
65.5765
Polarizability
25.141747
Polar Surface Area
93.06
Rotatable Bonds
4
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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