Molecule

ID:98165

General Information
Structure
MolImage
Molecular Formula
C₆H₆F₅NS
Molecular Mass
219.175556
Exact Mass
219.0141113
Charge
0
InChI
InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-4-2-1-3-5(6)12/h1-4H,12H2
InChIKey
PBQAAOKNAPOLGK-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1S(F)(F)(F)(F)F
Isomeric Smiles
S(c1c(cccc1)N)(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
16.598793
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1459394
LogD (pH = 7.4)
3.1459992
Log P
3.146
Molar Refractivity
43.437
Polarizability
15.1686325
Polar Surface Area
26.02
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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