Molecule

ID:127424

General Information
Structure
MolImage
Molecular Formula
C₁₂H₄Cl₂F₆N₄OS
Molecular Mass
437.1477792
Exact Mass
435.93870645
Charge
0
InChI
InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
InChIKey
ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
Isomeric Smiles
FC(F)(F)S(=O)c1c(C#N)nn(c2c(Cl)cc(cc2Cl)C(F)(F)F)c1N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.4891367
LogD (pH = 7.4)
4.489139
Log P
4.489139
Molar Refractivity
83.6635
Polarizability
30.806074
Polar Surface Area
84.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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