Molecule

ID:98806

General Information
Structure
MolImage
Molecular Formula
C₁₈HF₃₅O₂
Molecular Mass
914.143452
Exact Mass
913.94176697
Charge
0
InChI
InChI=1S/C18HF35O2/c19-2(20,1(54)55)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h(H,54,55)
InChIKey
ZTSDOGSKTICNPQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(C(C(C(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)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O=C(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(C(C(F)(C(F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(F)F)O
Calculated Properties
JChem
Acid pKa
-5.1978626
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
8.589799
LogD (pH = 7.4)
8.589799
Log P
12.1192665
Molar Refractivity
88.3419
Polarizability
35.893284
Polar Surface Area
37.3
Rotatable Bonds
17
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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