Molecule

ID:96743

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Cl₃FN₂O
Molecular Mass
319.5462432
Exact Mass
317.95297408
Charge
0
InChI
InChI=1S/C12H6Cl3FN2O/c13-6-1-3-7(4-2-6)17-12(19)8-5-9(16)11(15)18-10(8)14/h1-5H,(H,17,19)
InChIKey
OJACDXTWGSRXKW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NC(=O)c1cc(F)c(nc1Cl)Cl
Isomeric Smiles
n1c(c(cc(c1Cl)F)C(=O)Nc1ccc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
10.633273
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2426453
LogD (pH = 7.4)
4.2424073
Log P
4.2426486
Molar Refractivity
76.188
Polarizability
27.69236
Polar Surface Area
41.99
Rotatable Bonds
2
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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