Molecule

ID:14938

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₅
Molecular Mass
236.22068
Exact Mass
236.06847348
Charge
0
InChI
InChI=1S/C12H12O5/c13-9(2-4-12(14)15)8-1-3-10-11(7-8)17-6-5-16-10/h1,3,7H,2,4-6H2,(H,14,15)
InChIKey
LMDXEMFSAHAGGP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
c12c(ccc(c1)C(=O)CCC(=O)O)OCCO2
Calculated Properties
JChem
Acid pKa
3.4313145
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1887118
LogD (pH = 7.4)
-2.5258965
Log P
0.8688886
Molar Refractivity
58.3115
Polarizability
22.652649
Polar Surface Area
72.83
Rotatable Bonds
4
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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