Molecule

ID:95738

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆ClF₄N₃O
Molecular Mass
319.6421528
Exact Mass
319.01355239
Charge
0
InChI
InChI=1S/C12H6ClF4N3O/c13-11-18-5-8(9(20-11)12(15,16)17)10(21)19-7-3-1-2-6(14)4-7/h1-5H,(H,19,21)
InChIKey
NZQMQQXQMKALHV-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)NC(=O)c1cnc(nc1C(F)(F)F)Cl
Isomeric Smiles
n1c(ncc(c1C(F)(F)F)C(=O)Nc1cc(ccc1)F)Cl
Calculated Properties
JChem
Acid pKa
9.657284
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4565427
LogD (pH = 7.4)
3.454296
Log P
3.4565713
Molar Refractivity
69.5725
Polarizability
24.352808
Polar Surface Area
54.88
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
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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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