Molecule

ID:11328

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈O₄
Molecular Mass
216.18952
Exact Mass
216.04225874
Charge
0
InChI
InChI=1S/C12H8O4/c13-7-8-5-6-11(16-8)9-3-1-2-4-10(9)12(14)15/h1-7H,(H,14,15)
InChIKey
IOKDFDKKAQANIA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(o1)c1ccccc1C(=O)O
Isomeric Smiles
c1(oc(cc1)C=O)c1c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.3203738
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.19269915
LogD (pH = 7.4)
-1.4509012
Log P
1.9708042
Molar Refractivity
57.3028
Polarizability
22.379704
Polar Surface Area
67.51
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
No Data Available
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Molecule Details
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References
Bioactivity
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