Molecule

ID:71697

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-2-16-12(15)10(8-11(13)14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)
InChIKey
LTZBQKMDXRGZGS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(c1ccccc1)CC(=O)O
Isomeric Smiles
c1cccc(c1)C(CC(=O)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
4.368142
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.61995715
LogD (pH = 7.4)
-1.1313455
Log P
1.7810093
Molar Refractivity
57.7242
Polarizability
22.678606
Polar Surface Area
63.6
Rotatable Bonds
6
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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