Molecule

ID:104521

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
InChIKey
FLKPEMZONWLCSK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccccc1C(=O)OCC
Isomeric Smiles
CCOC(=O)c1c(cccc1)C(=O)OCC
Calculated Properties
JChem
LogD (pH = 7.4)
2.69
LogD (pH = 5.5)
2.69
Log P
2.69
Rotatable Bonds
6
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-6.66
Polar Surface Area
52.60
Polarizability
23.10
Molar Refractivity
59.61
LOG S
-2.72
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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