Molecule
ID:34684
General Information
Molecular Formula
C₁₃H₂₂O
Molecular Mass
194.31318
Exact Mass
194.16706532
Charge
0
InChI
InChI=1S/C13H22O/c1-9(14)5-13-6-10-2-11(7-13)4-12(3-10)8-13/h9-12,14H,2-8H2,1H3
InChIKey
QWTWAILYRPEELS-UHFFFAOYSA-N
Canonic Smiles
CC(CC12CC3CC(C2)CC(C1)C3)O
Isomeric Smiles
C(C(O)C)C12CC3CC(C1)CC(C2)C3
Calculated Properties
JChem
Acid pKa
18.201515
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6125488
LogD (pH = 7.4)
2.6125488
Log P
2.6125488
Molar Refractivity
57.6196
Polarizability
23.111126
Polar Surface Area
20.23
Rotatable Bonds
2
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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