Molecule

ID:95331

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆ClF₃N₄S
Molecular Mass
330.7160496
Exact Mass
329.99537955
Charge
0
InChI
InChI=1S/C12H6ClF3N4S/c13-10-3-4-11(18-17-10)20-7(8-2-1-5-21-8)6-9(19-20)12(14,15)16/h1-6H
InChIKey
OVRBKCCUUYQYMB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)n1nc(cc1c1cccs1)C(F)(F)F
Isomeric Smiles
n1(c2ccc(nn2)Cl)c(cc(n1)C(F)(F)F)c1cccs1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8883746
LogD (pH = 7.4)
3.8883746
Log P
3.8883746
Molar Refractivity
75.811
Polarizability
27.735111
Polar Surface Area
43.6
Rotatable Bonds
3
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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