Molecule

ID:35496

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₂
Molecular Mass
190.23836
Exact Mass
190.09937969
Charge
0
InChI
InChI=1S/C12H14O2/c1-8-4-5-11(6-9(8)2)12(14)7-10(3)13/h4-6H,7H2,1-3H3
InChIKey
CKRKSPWUZRACIQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CC(=O)c1ccc(c(c1)C)C
Isomeric Smiles
C(=O)(c1cc(c(cc1)C)C)CC(=O)C
Calculated Properties
JChem
Acid pKa
9.28962
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7795196
LogD (pH = 7.4)
2.7740297
Log P
2.7795901
Molar Refractivity
56.4384
Polarizability
21.344955
Polar Surface Area
34.14
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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