Molecule

ID:62045

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-15-11-6-4-3-5-9(11)7-10(13)8-12(14)16-2/h3-6H,7-8H2,1-2H3
InChIKey
LOYYLMFDKIAXPD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)Cc1ccccc1OC
Isomeric Smiles
C(C(=O)OC)C(=O)Cc1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
10.621271
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.054401
LogD (pH = 7.4)
2.0541434
Log P
1.8210709
Molar Refractivity
58.4931
Polarizability
22.909315
Polar Surface Area
52.6
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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