Molecule

ID:27476

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O
Molecular Mass
190.28142
Exact Mass
190.1357652
Charge
0
InChI
InChI=1S/C13H18O/c1-4-13(14)12-7-5-11(6-8-12)9-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKey
GPZIKPBHFMNTOH-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(cc1)CC(C)C
Isomeric Smiles
C(=O)(c1ccc(cc1)CC(C)C)CC
Calculated Properties
JChem
Acid pKa
16.807718
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
23.223032
Polar Surface Area
17.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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