Molecule
ID:119436
General Information
Molecular Formula
C₁₃H₁₂O₅
Molecular Mass
248.23138
Exact Mass
248.06847348
Charge
0
InChI
InChI=1S/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16)
InChIKey
UDYRIQUHULSYII-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
Isomeric Smiles
c12oc(=O)cc(c1ccc(c2)OC(C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.2578158
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.25097936
LogD (pH = 7.4)
-1.4628689
Log P
1.9718305
Molar Refractivity
62.8723
Polarizability
24.310194
Polar Surface Area
72.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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