Molecule

ID:111815

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O
Molecular Mass
172.22308
Exact Mass
172.088815
Charge
0
InChI
InChI=1S/C12H12O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-9,13H,1H3
InChIKey
AXRKCRWZRKETCK-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc2c(c1)cccc2)O
Isomeric Smiles
CC(O)c1ccc2ccccc2c1
Calculated Properties
JChem
Acid pKa
14.759105
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6119478
LogD (pH = 7.4)
2.6119478
Log P
2.6119478
Molar Refractivity
53.7429
Polarizability
22.247772
Polar Surface Area
20.23
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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