Molecule

ID:75213

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₂
Molecular Mass
188.22248
Exact Mass
188.08372962
Charge
0
InChI
InChI=1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey
UPPYKNLSSLIIAZ-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(CC(=O)C1)c1ccccc1
Isomeric Smiles
O=C1CC(c2ccccc2)CC(=O)C1
Calculated Properties
JChem
Acid pKa
8.755725
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2414932
LogD (pH = 7.4)
2.2230113
Log P
2.241734
Molar Refractivity
53.5842
Polarizability
20.79024
Polar Surface Area
34.14
Rotatable Bonds
1
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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