Molecule

ID:96713

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄ClF₃N₄S
Molecular Mass
446.8758696
Exact Mass
446.05797981
Charge
0
InChI
InChI=1S/C21H14ClF3N4S/c22-18-10-9-15(12-26-18)19-27-28-20(30-13-14-5-2-1-3-6-14)29(19)17-8-4-7-16(11-17)21(23,24)25/h1-12H,13H2
InChIKey
JKMWNDKDRVSUDS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)c1nnc(n1c1cccc(c1)C(F)(F)F)SCc1ccccc1
Isomeric Smiles
n1(c2cccc(c2)C(F)(F)F)c(nnc1SCc1ccccc1)c1ccc(nc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.83058
LogD (pH = 7.4)
5.8306
Log P
5.8306
Molar Refractivity
135.9011
Polarizability
43.30683
Polar Surface Area
43.6
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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