Molecule

ID:33658

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₂
Molecular Mass
206.28082
Exact Mass
206.13067982
Charge
0
InChI
InChI=1S/C13H18O2/c1-9(14)10-6-7-12(15-5)11(8-10)13(2,3)4/h6-8H,1-5H3
InChIKey
FKTGMOQEGIONRC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(C)(C)C)C(=O)C
Isomeric Smiles
c1(cc(C(=O)C)ccc1OC)C(C)(C)C
Calculated Properties
JChem
Acid pKa
16.290699
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9182785
LogD (pH = 7.4)
2.9182785
Log P
2.9182785
Molar Refractivity
61.5899
Polarizability
23.870459
Polar Surface Area
26.3
Rotatable Bonds
3
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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