Molecule

ID:44813

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c1-9(12(14)15)7-11(13)16-8-10-5-3-2-4-6-10/h2-6H,1,7-8H2,(H,14,15)
InChIKey
SKBASSYZBXKFKB-UHFFFAOYSA-N
Canonic Smiles
O=C(CC(=C)C(=O)O)OCc1ccccc1
Isomeric Smiles
C(=C)(C(=O)O)CC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.2909646
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.69018686
LogD (pH = 7.4)
-1.0463616
Log P
1.9231919
Molar Refractivity
57.2966
Polarizability
22.429918
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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