Molecule

ID:96971

General Information
Structure
MolImage
Molecular Formula
C₁₆HF₃₄NO₄S₂
Molecular Mass
981.2591488
Exact Mass
980.880409
Charge
0
InChI
InChI=1S/C16HF34NO4S2/c17-1(18,5(25,26)9(33,34)13(41,42)43)3(21,22)7(29,30)11(37,38)15(47,48)56(52,53)51-57(54,55)16(49,50)12(39,40)8(31,32)4(23,24)2(19,20)6(27,28)10(35,36)14(44,45)46/h51H
InChIKey
FKDMKFQVVFJJFZ-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(S(=O)(=O)NS(=O)(=O)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
Isomeric Smiles
S(=O)(=O)(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)NS(=O)(=O)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
Calculated Properties
JChem
Acid pKa
-0.021952473
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
11.636857
LogD (pH = 7.4)
11.636858
Log P
10.728801
Molar Refractivity
100.1286
Polarizability
41.102158
Polar Surface Area
80.31
Rotatable Bonds
16
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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