Molecule

ID:96477

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₃F₆NOS
Molecular Mass
441.3894392
Exact Mass
441.06220436
Charge
0
InChI
InChI=1S/C21H13F6NOS/c1-12-18(30-19(28-12)14-5-3-2-4-6-14)17(29)8-7-13-9-15(20(22,23)24)11-16(10-13)21(25,26)27/h2-11H,1H3
InChIKey
MUXYSOGHDRKONY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1sc(nc1C)c1ccccc1)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
s1c(c(nc1c1ccccc1)C)C(=O)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.3185215
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.5933805
LogD (pH = 7.4)
6.5933948
Log P
6.5933948
Molar Refractivity
113.51
Polarizability
37.392822
Polar Surface Area
29.96
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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