Molecule

ID:34675

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂O
Molecular Mass
230.34528
Exact Mass
230.16706532
Charge
0
InChI
InChI=1S/C16H22O/c1-2-6-16(17)15-11-9-14(10-12-15)13-7-4-3-5-8-13/h9-13H,2-8H2,1H3
InChIKey
ZBKKHIUKTPWMNV-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1ccc(cc1)C1CCCCC1
Isomeric Smiles
c1(C(=O)CCC)ccc(cc1)C1CCCCC1
Calculated Properties
JChem
Acid pKa
17.444897
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.790987
LogD (pH = 7.4)
4.790987
Log P
4.790987
Molar Refractivity
71.8803
Polarizability
28.021427
Polar Surface Area
17.07
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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