Molecule

ID:59845

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂O₆
Molecular Mass
312.27358
Exact Mass
312.0633881
Charge
0
InChI
InChI=1S/C17H12O6/c18-12-6-11(22-9-16(20)21)7-15-17(12)13(19)8-14(23-15)10-4-2-1-3-5-10/h1-8,18H,9H2,(H,20,21)
InChIKey
WURHNPAXJPIXHT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
Isomeric Smiles
c12c(=O)cc(oc1cc(cc2O)OCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
2.7175643
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.077860445
LogD (pH = 7.4)
-0.8944409
Log P
2.634132
Molar Refractivity
81.4999
Polarizability
30.795593
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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