Molecule

ID:98247

General Information
Structure
MolImage
Molecular Formula
C₆H₆F₅NOS
Molecular Mass
235.174956
Exact Mass
235.00902592
Charge
0
InChI
InChI=1S/C6H6F5NOS/c7-14(8,9,10,11)4-1-2-6(13)5(12)3-4/h1-3,13H,12H2
InChIKey
XWNMWJJEYUMLCP-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1N)S(F)(F)(F)(F)F
Isomeric Smiles
S(c1cc(c(cc1)O)N)(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
8.608392
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.861258
LogD (pH = 7.4)
2.8355908
Log P
2.8616
Molar Refractivity
45.4179
Polarizability
15.910709
Polar Surface Area
46.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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