Molecule

ID:85451

General Information
Structure
Molecular Formula
C₁₃H₁₈O₂
Molecular Mass
206.28082
Exact Mass
206.13067982
Charge
0
InChI
InChI=1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
InChIKey
LIQWHXBLFOERRD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
O=C(c1ccc(cc1)C(C)(C)C)OCC
Calculated Properties
JChem
LogD (pH = 7.4)
3.88
LogD (pH = 5.5)
3.88
Log P
3.88
Rotatable Bonds
4
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-6.89
Polar Surface Area
26.30
Polarizability
24.29
Molar Refractivity
61.50
LOG S
-3.72
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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