Molecule

ID:119619

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂O₂
Molecular Mass
246.34468
Exact Mass
246.16197994
Charge
0
InChI
InChI=1S/C16H22O2/c1-7-16(5,17)9-8-14-11(2)10-15(18-6)13(4)12(14)3/h1,10,17H,8-9H2,2-6H3
InChIKey
JXCJQKKRVOZZPW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(c(c1C)C)CCC(C#C)(O)C
Isomeric Smiles
c1(c(c(cc(c1C)OC)C)CCC(C#C)(O)C)C
Calculated Properties
JChem
Acid pKa
13.568398
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8901455
LogD (pH = 7.4)
3.8901453
Log P
3.8901455
Molar Refractivity
75.7053
Polarizability
28.638361
Polar Surface Area
29.46
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
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Molecule Details
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References
Bioactivity
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