Molecule

ID:72070

General Information
Structure
Molecular Formula
C₁₂H₁₀O₄
Molecular Mass
218.2054
Exact Mass
218.0579088
Charge
0
InChI
InChI=1S/C12H10O4/c1-2-4-15-10-6-8(12(13)14)7-11-9(10)3-5-16-11/h2-3,5-7H,1,4H2,(H,13,14)
InChIKey
HHCSOIFPTUOHEK-UHFFFAOYSA-N
Canonic Smiles
C=CCOc1cc(cc2c1cco2)C(=O)O
Isomeric Smiles
c12c(cc(C(=O)O)cc1OCC=C)occ2
Calculated Properties
JChem
Acid pKa
3.5135229
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.38486043
LogD (pH = 7.4)
-1.0077721
Log P
2.3635306
Molar Refractivity
57.7812
Polarizability
22.994299
Polar Surface Area
59.67
Rotatable Bonds
4
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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