Molecule

ID:8792

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉F₃O₄S
Molecular Mass
436.4440696
Exact Mass
436.09561475
Charge
0
InChI
InChI=1S/C21H19O.CHF3O3S/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20;2-1(3,4)8(5,6)7/h1-6,9-12,15H,7-8,13-14H2;(H,5,6,7)/q+1;/p-1
InChIKey
LTJCXSMAZCZPIK-UHFFFAOYSA-M
Canonic Smiles
c1ccc(cc1)c1[o+]c2CCCCc2c(c1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(C(F)(F)F)[O-].c1(cc([o+]c2c1CCCC2)c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
6.1039
LogD (pH = 7.4)
6.1039
Log P
6.1039
Molar Refractivity
109.4394
Polarizability
37.477913
Polar Surface Area
13.14
Rotatable Bonds
3
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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