Molecule

ID:9521

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₆N₄OS
Molecular Mass
344.2362592
Exact Mass
344.01665115
Charge
0
InChI
InChI=1S/C10H6F6N4OS/c1-22-8-5(6(17)21)7-18-3(9(11,12)13)2-4(10(14,15)16)20(7)19-8/h2H,1H3,(H2,17,21)
InChIKey
LQPGMZRJIRKDEN-UHFFFAOYSA-N
Canonic Smiles
CSc1nn2c(c1C(=O)N)nc(cc2C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1c(nc2n(c1C(F)(F)F)nc(c2C(=O)N)SC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.671555
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7878356
LogD (pH = 7.4)
2.7878568
Log P
2.787836
Molar Refractivity
77.3773
Polarizability
23.217115
Polar Surface Area
73.28
Rotatable Bonds
4
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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