Molecule

ID:35019

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₃
Molecular Mass
222.28022
Exact Mass
222.12559444
Charge
0
InChI
InChI=1S/C13H18O3/c1-4-15-9-5-6-12-10(7-9)11(14)8-13(2,3)16-12/h5-7,11,14H,4,8H2,1-3H3
InChIKey
BZBKSEGFBFWCKO-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)C(O)CC(O2)(C)C
Isomeric Smiles
c12c(OC(CC1O)(C)C)ccc(c2)OCC
Calculated Properties
JChem
Acid pKa
14.0746
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.892715
LogD (pH = 7.4)
1.892715
Log P
1.892715
Molar Refractivity
62.1725
Polarizability
24.45305
Polar Surface Area
38.69
Rotatable Bonds
2
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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