Molecule

ID:68940

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₃
Molecular Mass
222.28022
Exact Mass
222.12559444
Charge
0
InChI
InChI=1S/C13H18O3/c1-5-16-11-8-9(13(2,3)4)6-7-10(11)12(14)15/h6-8H,5H2,1-4H3,(H,14,15)
InChIKey
UZRSFWUQUGFVBS-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1C(=O)O)C(C)(C)C
Isomeric Smiles
C(=O)(c1c(cc(cc1)C(C)(C)C)OCC)O
Calculated Properties
JChem
Acid pKa
3.8746176
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7448522
LogD (pH = 7.4)
0.14850186
Log P
3.3750217
Molar Refractivity
63.1919
Polarizability
24.299362
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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