Molecule

ID:30599

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₂
Molecular Mass
188.22248
Exact Mass
188.08372962
Charge
0
InChI
InChI=1S/C12H12O2/c1-12(2,14)8-7-10-3-5-11(9-13)6-4-10/h3-6,9,14H,1-2H3
InChIKey
SLKHCIZTANAAEH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)C#CC(O)(C)C
Isomeric Smiles
C(#Cc1ccc(C=O)cc1)C(O)(C)C
Calculated Properties
JChem
Acid pKa
13.710783
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.089394
LogD (pH = 7.4)
2.0893939
Log P
2.089394
Molar Refractivity
54.1468
Polarizability
20.939068
Polar Surface Area
37.3
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
References
Bioactivity
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