Molecule

ID:51983

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃N₃S
Molecular Mass
221.2028496
Exact Mass
221.02345287
Charge
0
InChI
InChI=1S/C7H6F3N3S/c8-3-1-4(9)6(5(10)2-3)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
InChIKey
PCDKMJOBKHCATB-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1c(F)cc(cc1F)F
Isomeric Smiles
NNC(=S)Nc1c(cc(cc1F)F)F
Calculated Properties
JChem
Acid pKa
8.971729
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.8924525
LogD (pH = 7.4)
1.8879203
Log P
1.8989104
Molar Refractivity
52.7219
Polarizability
18.507437
Polar Surface Area
50.08
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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