Molecule

ID:31264

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₃
Molecular Mass
222.28022
Exact Mass
222.12559444
Charge
0
InChI
InChI=1S/C13H18O3/c1-3-16-12-8-7-11(9-10(12)2)5-4-6-13(14)15/h7-9H,3-6H2,1-2H3,(H,14,15)
InChIKey
RTUPESKXAWIZEA-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1C)CCCC(=O)O
Isomeric Smiles
c1(c(ccc(c1)CCCC(=O)O)OCC)C
Calculated Properties
JChem
Acid pKa
4.2973657
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9856802
LogD (pH = 7.4)
0.24777964
Log P
3.2126894
Molar Refractivity
62.8206
Polarizability
24.327099
Polar Surface Area
46.53
Rotatable Bonds
6
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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