Molecule

ID:119083

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₂
Molecular Mass
206.28082
Exact Mass
206.13067982
Charge
0
InChI
InChI=1S/C13H18O2/c1-4-12(14)9-11-5-7-13(8-6-11)15-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKey
APKOFQUONYDRRO-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Cc1ccc(cc1)OC(C)C
Isomeric Smiles
O=C(Cc1ccc(OC(C)C)cc1)CC
Calculated Properties
JChem
Acid pKa
15.671569
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2568672
LogD (pH = 7.4)
3.2568672
Log P
3.2568672
Molar Refractivity
61.1742
Polarizability
23.969248
Polar Surface Area
26.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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