Molecule

ID:53775

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O₂
Molecular Mass
194.27012
Exact Mass
194.13067982
Charge
0
InChI
InChI=1S/C12H18O2/c1-10(2)9-14-12-5-3-11(4-6-12)7-8-13/h3-6,10,13H,7-9H2,1-2H3
InChIKey
LJSXOXDYTHBFIT-UHFFFAOYSA-N
Canonic Smiles
OCCc1ccc(cc1)OCC(C)C
Isomeric Smiles
O(c1ccc(cc1)CCO)CC(C)C
Calculated Properties
JChem
Acid pKa
15.9072075
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5811892
LogD (pH = 7.4)
2.5811892
Log P
2.5811892
Molar Refractivity
57.8363
Polarizability
22.596144
Polar Surface Area
29.46
Rotatable Bonds
5
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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