Molecule

ID:14005

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₅
Molecular Mass
248.23138
Exact Mass
248.06847348
Charge
0
InChI
InChI=1S/C13H12O5/c1-16-10-4-2-3-5-11(10)18-8-9-6-7-17-12(9)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKey
SIFKXTRDXYRSQK-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1OCc1ccoc1C(=O)O
Isomeric Smiles
c1(c(COc2c(cccc2)OC)cco1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0748901
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.29365632
LogD (pH = 7.4)
-1.3647914
Log P
2.100206
Molar Refractivity
63.2441
Polarizability
24.21752
Polar Surface Area
68.9
Rotatable Bonds
5
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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