Molecule

ID:6778

General Information
Structure
MolImage
Molecular Formula
C₁₃H₄F₂₄O
Molecular Mass
632.1319368
Exact Mass
631.98789203
Charge
0
InChI
InChI=1S/C13H4F24O/c14-2(15)4(18,19)6(22,23)8(26,27)10(30,31)12(34,35)13(36,37)11(32,33)9(28,29)7(24,25)5(20,21)3(16,17)1-38/h2,38H,1H2
InChIKey
LNNWSUTUIVJKDJ-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(C(C(C(C(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
12.621079
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.6548285
LogD (pH = 7.4)
7.6548257
Log P
7.6548285
Molar Refractivity
64.1697
Polarizability
25.895443
Polar Surface Area
20.23
Rotatable Bonds
12
Lipinski's Rule of Five
false
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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