Molecule

ID:77223

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₄
Molecular Mass
218.2054
Exact Mass
218.0579088
Charge
0
InChI
InChI=1S/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H
InChIKey
BDJXVNRFAQSMAA-UHFFFAOYSA-N
Canonic Smiles
O=C1C=CC(=O)C=C1.Oc1ccc(cc1)O
Isomeric Smiles
Oc1ccc(cc1)O.O=C1C=CC(=O)C=C1
Calculated Properties
JChem
LogD (pH = 7.4)
1.36
LogD (pH = 5.5)
1.37
Log P
1.37
Rotatable Bonds
0
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.68
Polar Surface Area
40.46
Polarizability
10.75
Molar Refractivity
30.02
LOG S
-0.52
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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