Molecule

ID:96724

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈ClF₆N₅S₂
Molecular Mass
471.8309392
Exact Mass
470.98138428
Charge
0
InChI
InChI=1S/C15H8ClF6N5S2/c1-28-12-23-9(16)5-10(24-12)29-13-25-11(26-27-13)6-2-7(14(17,18)19)4-8(3-6)15(20,21)22/h2-5H,1H3,(H,25,26,27)
InChIKey
JLDZXFCMUZFDFZ-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(Sc2nnc([nH]2)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(n1)Cl
Isomeric Smiles
[nH]1c(nnc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Sc1nc(nc(c1)Cl)SC
Calculated Properties
JChem
Acid pKa
7.7262316
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
6.347653
LogD (pH = 7.4)
6.2065
Log P
6.349963
Molar Refractivity
113.9842
Polarizability
36.857822
Polar Surface Area
67.35
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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