Molecule

ID:87236

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₃
Molecular Mass
176.16872
Exact Mass
176.04734412
Charge
0
InChI
InChI=1S/C10H8O3/c11-9-4-3-6-1-2-7(10(12)13)5-8(6)9/h1-2,5H,3-4H2,(H,12,13)
InChIKey
BIABIACQHKYEEB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)C(=O)CC2
Isomeric Smiles
O=C1CCc2ccc(cc12)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9064255
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.10536364
LogD (pH = 7.4)
-1.7161208
Log P
1.494139
Molar Refractivity
46.9819
Polarizability
17.523008
Polar Surface Area
54.37
Rotatable Bonds
1
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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