Molecule

ID:59837

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₅
Molecular Mass
248.23138
Exact Mass
248.06847348
Charge
0
InChI
InChI=1S/C13H12O5/c1-6-8-3-4-10(14)7(2)12(8)18-13(17)9(6)5-11(15)16/h3-4,14H,5H2,1-2H3,(H,15,16)
InChIKey
MCEZSAXDCRQSJM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
Isomeric Smiles
c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7082639
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.020863539
LogD (pH = 7.4)
-1.5499086
Log P
1.8124877
Molar Refractivity
63.4762
Polarizability
24.1709
Polar Surface Area
83.83
Rotatable Bonds
2
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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