Molecule

ID:64005

General Information
Structure
Molecular Formula
C₁₂H₂₀O₂
Molecular Mass
196.286
Exact Mass
196.14632988
Charge
0
InChI
InChI=1S/C12H20O2/c1-14-12-5-9-2-10(6-12)4-11(3-9,7-12)8-13/h9-10,13H,2-8H2,1H3
InChIKey
MMFYGJVTPUSYHQ-UHFFFAOYSA-N
Canonic Smiles
OCC12CC3CC(C1)CC(C2)(C3)OC
Isomeric Smiles
C1C2(CC3CC(CC1C3)(C2)OC)CO
Calculated Properties
JChem
Acid pKa
15.104255
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2352318
LogD (pH = 7.4)
1.2352318
Log P
1.2352318
Molar Refractivity
54.8791
Polarizability
21.956486
Polar Surface Area
29.46
Rotatable Bonds
2
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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