Molecule

ID:59518

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₃
Molecular Mass
218.24846
Exact Mass
218.09429431
Charge
0
InChI
InChI=1S/C13H14O3/c1-16-13-4-2-3-9(7-13)10-5-11(14)8-12(15)6-10/h2-4,7,10H,5-6,8H2,1H3
InChIKey
AQUXWSRUHWNKNU-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C1CC(=O)CC(=O)C1
Isomeric Smiles
c1(cccc(c1)C1CC(=O)CC(=O)C1)OC
Calculated Properties
JChem
Acid pKa
8.729922
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0838072
LogD (pH = 7.4)
2.0642197
Log P
2.0840628
Molar Refractivity
60.0474
Polarizability
23.311779
Polar Surface Area
43.37
Rotatable Bonds
2
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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