Molecule

ID:31263

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₃
Molecular Mass
222.28022
Exact Mass
222.12559444
Charge
0
InChI
InChI=1S/C13H18O3/c1-9-8-12(16-3)10(2)7-11(9)5-4-6-13(14)15/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKey
XOBZQMGCZYSQEJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OC)c(cc1CCCC(=O)O)C
Isomeric Smiles
c1(cc(c(cc1C)CCCC(=O)O)C)OC
Calculated Properties
JChem
Acid pKa
4.4130535
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2497518
LogD (pH = 7.4)
0.491398
Log P
3.369303
Molar Refractivity
63.1132
Polarizability
24.25064
Polar Surface Area
46.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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