Molecule

ID:79597

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O
Molecular Mass
190.28142
Exact Mass
190.1357652
Charge
0
InChI
InChI=1S/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
InChIKey
AQNYEAINONORRY-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
O=C(c1ccc(cc1)C(C)(C)C)CC
Calculated Properties
JChem
Acid pKa
16.790962
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7764854
LogD (pH = 7.4)
3.7764854
Log P
3.7764854
Molar Refractivity
59.7536
Polarizability
23.22168
Polar Surface Area
17.07
Rotatable Bonds
3
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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