Molecule

ID:91647

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₂
Molecular Mass
160.16932
Exact Mass
160.0524295
Charge
0
InChI
InChI=1S/C10H8O2/c11-6-2-5-9-3-1-4-10(7-9)8-12/h1,3-4,7-8,11H,6H2
InChIKey
QEWITDXVUVFUFB-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cccc(c1)C=O
Isomeric Smiles
O=Cc1cccc(c1)C#CCO
Calculated Properties
JChem
Acid pKa
14.113647
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3922424
LogD (pH = 7.4)
1.3922423
Log P
1.3922424
Molar Refractivity
45.0898
Polarizability
17.255217
Polar Surface Area
37.3
Rotatable Bonds
3
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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