Molecule

ID:59607

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₆
Molecular Mass
264.23078
Exact Mass
264.0633881
Charge
0
InChI
InChI=1S/C13H12O6/c1-6-7-3-9(14)10(15)5-11(7)19-13(17)8(6)4-12(16)18-2/h3,5,14-15H,4H2,1-2H3
InChIKey
IHXHDAMLAGCPEJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)O
Isomeric Smiles
c1(c(c2c(oc1=O)cc(c(c2)O)O)C)CC(=O)OC
Calculated Properties
JChem
Acid pKa
7.8458023
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1394545
LogD (pH = 7.4)
1.0095104
Log P
1.141395
Molar Refractivity
65.185
Polarizability
25.141209
Polar Surface Area
93.06
Rotatable Bonds
3
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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