Molecule

ID:7723

General Information
Structure
Molecular Formula
C₁₆H₁₀F₁₆O₃S
Molecular Mass
586.2882512
Exact Mass
586.0095167
Charge
0
InChI
InChI=1S/C16H10F16O3S/c1-7-2-4-8(5-3-7)36(33,34)35-6-10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)9(17)18/h2-5,9H,6H2,1H3
InChIKey
PMXVBJFBLLGPKO-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
C(C(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)F)(F)F
Calculated Properties
JChem
Acid pKa
19.78678
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.4163694
LogD (pH = 7.4)
7.4163694
Log P
7.4163694
Molar Refractivity
83.4404
Polarizability
32.563663
Polar Surface Area
43.37
Rotatable Bonds
11
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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