Molecule

ID:21833

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₃
Molecular Mass
222.28022
Exact Mass
222.12559444
Charge
0
InChI
InChI=1S/C13H18O3/c1-4-13(2,3)10-5-7-11(8-6-10)16-9-12(14)15/h5-8H,4,9H2,1-3H3,(H,14,15)
InChIKey
YVDCGOWSUYVCSD-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)OCC(=O)O)(C)C
Isomeric Smiles
C(=O)(COc1ccc(C(CC)(C)C)cc1)O
Calculated Properties
JChem
Acid pKa
3.942598
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7185183
LogD (pH = 7.4)
0.09211961
Log P
3.2831829
Molar Refractivity
61.8727
Polarizability
24.325207
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
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Molecule Details
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References
Bioactivity
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