Molecule

ID:41383

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃N₅S₂
Molecular Mass
319.3292296
Exact Mass
319.01732194
Charge
0
InChI
InChI=1S/C10H8F3N5S2/c1-17-7(14-15-9(17)19)5-3-4-6(10(11,12)13)16-18(2)8(4)20-5/h3H,1-2H3,(H,15,19)
InChIKey
DGTHKCCCRANFBW-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1C)c1sc2c(c1)c(nn2C)C(F)(F)F
Isomeric Smiles
c12c(nn(c1sc(c1n(c(nn1)S)C)c2)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.1404147
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7536423
LogD (pH = 7.4)
2.341805
Log P
2.763116
Molar Refractivity
93.3576
Polarizability
26.723856
Polar Surface Area
48.53
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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