Molecule

ID:119752

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(17-2)5-11(9)18-13(16)10(7)6-12(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKey
HJBKLHJMBSDFCB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)O
Isomeric Smiles
c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.463169
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5820937
LogD (pH = 7.4)
-1.9411011
Log P
1.4449604
Molar Refractivity
62.9173
Polarizability
24.310555
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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