Molecule

ID:116186

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃N₃S
Molecular Mass
233.2135496
Exact Mass
233.02345287
Charge
0
InChI
InChI=1S/C8H6F3N3S/c9-8(10,11)4-2-1-3-5-6(4)13-7(14-12)15-5/h1-3H,12H2,(H,13,14)
InChIKey
BGQDPZBYKOKPPU-UHFFFAOYSA-N
Canonic Smiles
NNc1sc2c(n1)c(ccc2)C(F)(F)F
Isomeric Smiles
c12nc(sc2cccc1C(F)(F)F)NN
Calculated Properties
JChem
Acid pKa
3.8135128
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6470053
LogD (pH = 7.4)
2.6557207
Log P
3.0672128
Molar Refractivity
52.2824
Polarizability
19.351046
Polar Surface Area
50.94
Rotatable Bonds
2
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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