Molecule

ID:112505

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₃
Molecular Mass
222.28022
Exact Mass
222.12559444
Charge
0
InChI
InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3
InChIKey
DUKPKQFHJQGTGU-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOC(=O)c1ccccc1O
Isomeric Smiles
CCCCCCOC(=O)c1ccccc1O
Calculated Properties
JChem
Acid pKa
9.719647
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5361676
LogD (pH = 7.4)
4.5341344
Log P
4.536194
Molar Refractivity
63.1398
Polarizability
24.559368
Polar Surface Area
46.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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