Molecule

ID:106985

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O
Molecular Mass
148.20168
Exact Mass
148.088815
Charge
0
InChI
InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
InChIKey
WTWBUQJHJGUZCY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)C(C)C
Isomeric Smiles
CC(C)c1ccc(C=O)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.93
LogD (pH = 5.5)
2.93
Log P
2.93
Rotatable Bonds
2
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-7.10
Polar Surface Area
17.07
Polarizability
17.05
Molar Refractivity
46.83
LOG S
-2.81
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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