Molecule
ID:59353
General Information
Molecular Formula
C₁₂H₂₀O
Molecular Mass
180.2866
Exact Mass
180.15141526
Charge
0
InChI
InChI=1S/C12H20O/c1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11/h9-10,13H,2-8H2,1H3
InChIKey
LJFGNNHKXSJWFF-UHFFFAOYSA-N
Canonic Smiles
CCC12CC3CC(C1)CC(C2)(C3)O
Isomeric Smiles
C1C2CC3(CC1(CC(C2)C3)CC)O
Calculated Properties
JChem
Acid pKa
19.994421
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3174448
LogD (pH = 7.4)
2.317445
Log P
2.317445
Molar Refractivity
52.9542
Polarizability
21.266855
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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