Molecule

ID:41274

General Information
Structure
Molecular Formula
C₁₀H₆F₃N₃S
Molecular Mass
257.2349496
Exact Mass
257.02345287
Charge
0
InChI
InChI=1S/C10H6F3N3S/c11-10(12,13)7-5-8(17)16-9(15-7)6-3-1-2-4-14-6/h1-5H,(H,15,16,17)
InChIKey
BKGNKTHLKVJCKX-UHFFFAOYSA-N
Canonic Smiles
Sc1nc(nc(c1)C(F)(F)F)c1ccccn1
Isomeric Smiles
c1(nc(cc(n1)C(F)(F)F)S)c1ncccc1
Calculated Properties
JChem
Acid pKa
6.8270183
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5017333
LogD (pH = 7.4)
2.8995008
Log P
3.5210311
Molar Refractivity
69.5295
Polarizability
22.103098
Polar Surface Area
38.67
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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