Molecule

ID:57472

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃N₃S
Molecular Mass
245.2242496
Exact Mass
245.02345287
Charge
0
InChI
InChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-2-4-7(6)15-5-13-14-8(15)16/h1-5H,(H,14,16)
InChIKey
WIDPGOMVFKGRCT-UHFFFAOYSA-N
Canonic Smiles
Sc1nncn1c1ccccc1C(F)(F)F
Isomeric Smiles
c1nnc(n1c1ccccc1C(F)(F)F)S
Calculated Properties
JChem
Acid pKa
6.9472833
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8051326
LogD (pH = 7.4)
1.269392
Log P
1.82
Molar Refractivity
67.6794
Polarizability
20.743977
Polar Surface Area
30.71
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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