Molecule

ID:91678

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₄
Molecular Mass
218.2054
Exact Mass
218.0579088
Charge
0
InChI
InChI=1S/C12H10O4/c1-15-9-4-2-8(3-5-9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey
YEBLYHKPTQJGEC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ccc(o1)C(=O)O
Isomeric Smiles
o1c(ccc1C(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.1407423
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.23212758
LogD (pH = 7.4)
-1.3546675
Log P
2.1006305
Molar Refractivity
57.182
Polarizability
22.994099
Polar Surface Area
59.67
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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