Molecule

ID:96083

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₂F₃N₃O
Molecular Mass
350.1233296
Exact Mass
348.99965191
Charge
0
InChI
InChI=1S/C13H8Cl2F3N3O/c14-10-5-7(6-11(15)19-10)12(22)21-20-9-4-2-1-3-8(9)13(16,17)18/h1-6,20H,(H,21,22)
InChIKey
QEQGPLMWRBUTEK-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)NNc1ccccc1C(F)(F)F
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)NNc1ccccc1C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
12.490633
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.234709
LogD (pH = 7.4)
4.234706
Log P
4.234709
Molar Refractivity
80.366
Polarizability
28.250479
Polar Surface Area
54.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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