Molecule

ID:59740

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₆
Molecular Mass
250.2042
Exact Mass
250.04773804
Charge
0
InChI
InChI=1S/C12H10O6/c1-5-7(4-10(15)16)12(17)18-9-3-6(13)2-8(14)11(5)9/h2-3,13-14H,4H2,1H3,(H,15,16)
InChIKey
DGQGXWYXJGUYJU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
Isomeric Smiles
c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.342517
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.1521689
LogD (pH = 7.4)
-2.7232554
Log P
0.995501
Molar Refractivity
60.4159
Polarizability
23.082787
Polar Surface Area
104.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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