Molecule

ID:95902

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂Cl₂F₆N₆OS
Molecular Mass
533.2781992
Exact Mass
532.00745471
Charge
0
InChI
InChI=1S/C17H12Cl2F6N6OS/c1-30-11(5-31-7-26-13(18)14(31)19)28-29-15(30)33-6-12(32)27-10-3-8(16(20,21)22)2-9(4-10)17(23,24)25/h2-4,7H,5-6H2,1H3,(H,27,32)
InChIKey
LWSHPSVMVMOPPK-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CSc1nnc(n1C)Cn1cnc(c1Cl)Cl
Isomeric Smiles
n1(c(nnc1SCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cn1c(c(Cl)nc1)Cl)C
Calculated Properties
JChem
Acid pKa
13.217769
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.8316922
LogD (pH = 7.4)
3.8332183
Log P
3.8332384
Molar Refractivity
115.2779
Polarizability
40.530415
Polar Surface Area
77.63
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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