Molecule
ID:10327
General Information
Molecular Formula
C₉H₁₇F₃O
Molecular Mass
198.2258896
Exact Mass
198.12314982
Charge
0
InChI
InChI=1S/C9H17F3O/c1-2-3-4-5-6-7-8(13)9(10,11)12/h8,13H,2-7H2,1H3
InChIKey
ZPKPJIUKYONDSL-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCC(C(F)(F)F)O
Isomeric Smiles
CCCCCCCC(C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
11.408001
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5984595
LogD (pH = 7.4)
3.5984173
Log P
3.59846
Molar Refractivity
45.6592
Polarizability
17.258179
Polar Surface Area
20.23
Rotatable Bonds
7
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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