Molecule

ID:35339

General Information
Structure
Molecular Formula
C₁₄H₁₆O₃
Molecular Mass
232.27504
Exact Mass
232.10994437
Charge
0
InChI
InChI=1S/C14H16O3/c1-2-17-14-5-3-10(4-6-14)11-7-12(15)9-13(16)8-11/h3-6,11H,2,7-9H2,1H3
InChIKey
CHMDXLOVGGCOIX-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)C1CC(=O)CC(=O)C1
Isomeric Smiles
C1(c2ccc(cc2)OCC)CC(=O)CC(=O)C1
Calculated Properties
JChem
Acid pKa
8.784957
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4406455
LogD (pH = 7.4)
2.4233425
Log P
2.4408708
Molar Refractivity
64.796
Polarizability
25.150873
Polar Surface Area
43.37
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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