Molecule

ID:89308

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₃
Molecular Mass
176.16872
Exact Mass
176.04734412
Charge
0
InChI
InChI=1S/C10H8O3/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-7H,(H,12,13)
InChIKey
ZIUMNQBNEUJSSL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1/C=C/C(=O)O
Isomeric Smiles
O=C(/C=C/c1c(cccc1)C=O)O
Calculated Properties
JChem
Acid pKa
3.9163537
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.25865218
LogD (pH = 7.4)
-1.3564769
Log P
1.8485886
Molar Refractivity
49.6439
Polarizability
18.096294
Polar Surface Area
54.37
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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