Molecule

ID:96706

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂Cl₂F₃N₅OS
Molecular Mass
462.2762896
Exact Mass
461.00917105
Charge
0
InChI
InChI=1S/C17H12Cl2F3N5OS/c1-27-15(9-5-12(18)24-13(19)6-9)25-26-16(27)29-8-14(28)23-11-4-2-3-10(7-11)17(20,21)22/h2-7H,8H2,1H3,(H,23,28)
InChIKey
WNMFYALIANKKNG-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)C(F)(F)F)CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1(c(nnc1SCC(=O)Nc1cc(ccc1)C(F)(F)F)c1cc(nc(c1)Cl)Cl)C
Calculated Properties
JChem
Acid pKa
13.416682
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.36477
LogD (pH = 7.4)
4.3648076
Log P
4.3648086
Molar Refractivity
121.518
Polarizability
40.078808
Polar Surface Area
72.7
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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