Molecule

ID:77205

General Information
Structure
Molecular Formula
C₁₂H₂₀O
Molecular Mass
180.2866
Exact Mass
180.15141526
Charge
0
InChI
InChI=1S/C12H20O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13H,1-8H2/t9-,10?,11?,12?
InChIKey
ZBIDZPHRNBZTLT-CSGTZGKGSA-N
Canonic Smiles
OCCC12CC3C[C@@H](C2)CC(C1)C3
Isomeric Smiles
C12C[C@H]3CC(C1)(CC(C2)C3)CCO
Calculated Properties
JChem
Acid pKa
17.42741
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1959736
LogD (pH = 7.4)
2.1959736
Log P
2.1959736
Molar Refractivity
53.2008
Polarizability
21.266855
Polar Surface Area
20.23
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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