Molecule

ID:121295

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₅
Molecular Mass
250.24726
Exact Mass
250.08412355
Charge
0
InChI
InChI=1S/C13H14O5/c1-3-18-13(16)12(15)8-11(14)9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKey
JHWYUCIVJQZDEF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)CC(=O)c1ccc(cc1)OC
Isomeric Smiles
C(=O)(CC(=O)c1ccc(cc1)OC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.071037
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.290589
LogD (pH = 7.4)
2.281546
Log P
2.2907054
Molar Refractivity
64.1318
Polarizability
24.838306
Polar Surface Area
69.67
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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