Molecule
ID:119014
General Information
Molecular Formula
C₁₃H₂₂O
Molecular Mass
194.31318
Exact Mass
194.16706532
Charge
0
InChI
InChI=1S/C13H22O/c1-10(2)6-8-13(12(5)14)9-7-11(3)4/h6-7,13H,8-9H2,1-5H3
InChIKey
XQRBPMRCHFTCNL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(CC=C(C)C)CC=C(C)C
Isomeric Smiles
C(=C(C)C)CC(C(=O)C)CC=C(C)C
Calculated Properties
JChem
Acid pKa
19.387344
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7800932
LogD (pH = 7.4)
3.7800932
Log P
3.7800932
Molar Refractivity
63.7994
Polarizability
24.302942
Polar Surface Area
17.07
Rotatable Bonds
5
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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