Molecule

ID:121294

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
UVJQQYMWMAISMQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)CC(=O)c1ccccc1
Isomeric Smiles
C(=O)(CC(=O)c1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.218908
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.448294
LogD (pH = 7.4)
2.4418406
Log P
2.448377
Molar Refractivity
57.6686
Polarizability
22.294601
Polar Surface Area
60.44
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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