Molecule

ID:41148

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆O₂
Molecular Mass
216.27564
Exact Mass
216.11502975
Charge
0
InChI
InChI=1S/C14H16O2/c1-11(15)14(12(2)16)10-6-9-13-7-4-3-5-8-13/h3-9,14H,10H2,1-2H3/b9-6+
InChIKey
PGEPOVPAPVUGAJ-RMKNXTFCSA-N
Canonic Smiles
CC(=O)C(C(=O)C)C/C=C/c1ccccc1
Isomeric Smiles
C(C(=O)C)(C(=O)C)C/C=C/c1ccccc1
Calculated Properties
JChem
Acid pKa
11.566919
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.059408
LogD (pH = 7.4)
3.059379
Log P
3.0594084
Molar Refractivity
65.6791
Polarizability
25.047018
Polar Surface Area
34.14
Rotatable Bonds
5
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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