Molecule

ID:113358

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c1-8-6-12(14)16-11-7-9(15-5-4-13)2-3-10(8)11/h2-3,6-7,13H,4-5H2,1H3
InChIKey
MECBRMAYAIRLRB-UHFFFAOYSA-N
Canonic Smiles
OCCOc1ccc2c(c1)oc(=O)cc2C
Isomeric Smiles
c12oc(=O)cc(c1ccc(c2)OCCO)C
Calculated Properties
JChem
Acid pKa
15.102171
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.234981
LogD (pH = 7.4)
1.234981
Log P
1.234981
Molar Refractivity
58.5861
Polarizability
22.536306
Polar Surface Area
55.76
Rotatable Bonds
3
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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