Molecule

ID:27477

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O
Molecular Mass
190.28142
Exact Mass
190.1357652
Charge
0
InChI
InChI=1S/C13H18O/c1-4-10(3)11-6-8-12(9-7-11)13(14)5-2/h6-10H,4-5H2,1-3H3
InChIKey
VWABVQRCRFXTAT-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)C(=O)CC)C
Isomeric Smiles
c1(C(=O)CC)ccc(cc1)C(CC)C
Calculated Properties
JChem
Acid pKa
16.799253
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.921007
LogD (pH = 7.4)
3.921007
Log P
3.921007
Molar Refractivity
59.8795
Polarizability
23.222351
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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