Molecule
ID:93601
General Information
Molecular Formula
C₈H₃F₁₅O₂
Molecular Mass
416.084268
Exact Mass
415.98935264
Charge
0
InChI
InChI=1S/C8H3F15O2/c9-2(1-24,6(16,17)18)25-8(22,23)5(14,15)3(10,11)4(12,13)7(19,20)21/h24H,1H2
InChIKey
XKYXNXAJMRFZSX-UHFFFAOYSA-N
Canonic Smiles
OCC(C(F)(F)F)(OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
O(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(CO)F
Calculated Properties
JChem
Acid pKa
12.906794
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.925121
LogD (pH = 7.4)
4.9251194
Log P
4.925121
Molar Refractivity
44.5307
Polarizability
17.331238
Polar Surface Area
29.46
Rotatable Bonds
8
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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