Molecule

ID:72071

General Information
Structure
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c1-7(2)16-11-6-8(12(13)14)5-10-9(11)3-4-15-10/h3-7H,1-2H3,(H,13,14)
InChIKey
GVKWKBCDWPFDAK-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cc(cc2c1cco2)C(=O)O)C
Isomeric Smiles
c1(c2c(cc(C(=O)O)c1)occ2)OC(C)C
Calculated Properties
JChem
Acid pKa
3.5137382
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42720085
LogD (pH = 7.4)
-0.96557313
Log P
2.4056637
Molar Refractivity
57.7859
Polarizability
23.23793
Polar Surface Area
59.67
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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