Molecule

ID:59608

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₅
Molecular Mass
248.23138
Exact Mass
248.06847348
Charge
0
InChI
InChI=1S/C13H12O5/c1-7-9-4-3-8(14)5-11(9)18-13(16)10(7)6-12(15)17-2/h3-5,14H,6H2,1-2H3
InChIKey
CXVNWNKFVYXEHU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
Isomeric Smiles
c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
7.7656455
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4426258
LogD (pH = 7.4)
1.2905391
Log P
1.4449604
Molar Refractivity
63.2041
Polarizability
24.484652
Polar Surface Area
72.83
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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