Molecule

ID:79592

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKey
HXMFVOXVXQBEEJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)C(=O)CCC(=O)O
Isomeric Smiles
OC(=O)CCC(=O)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
3.6244662
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3168575
LogD (pH = 7.4)
-1.7794517
Log P
1.5548928
Molar Refractivity
58.5659
Polarizability
22.64447
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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