Molecule

ID:50687

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-16-11-8-6-10(7-9-11)12(14)4-3-5-13(15)17-2/h6-9H,3-5H2,1-2H3
InChIKey
FZIZKCLZDZFXCI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCCC(=O)c1ccc(cc1)OC
Isomeric Smiles
C(=O)(OC)CCCC(=O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
16.143513
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7885475
LogD (pH = 7.4)
1.7885475
Log P
1.7885475
Molar Refractivity
63.1874
Polarizability
24.725649
Polar Surface Area
52.6
Rotatable Bonds
7
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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