Molecule

ID:100328

General Information
Structure
MolImage
Molecular Formula
C₁₂H₅ClF₃N₃OS
Molecular Mass
331.7008096
Exact Mass
330.97939514
Charge
0
InChI
InChI=1S/C12H5ClF3N3OS/c13-11(20)7-5-10-17-6(8-2-1-3-21-8)4-9(12(14,15)16)19(10)18-7/h1-5H
InChIKey
FVJGLWRBPJQJRA-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)c1cccs1
Isomeric Smiles
n12c(cc(nc1cc(n2)C(=O)Cl)c1cccs1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8378088
LogD (pH = 7.4)
3.8378088
Log P
3.8378088
Molar Refractivity
82.0216
Polarizability
27.078285
Polar Surface Area
47.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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