Molecule

ID:86746

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₃N₃O₂
Molecular Mass
344.58052
Exact Mass
342.96820955
Charge
0
InChI
InChI=1S/C13H8Cl3N3O2/c14-7-1-3-9(4-2-7)18-13(21)19-12(20)10-5-8(15)6-17-11(10)16/h1-6H,(H2,18,19,20,21)
InChIKey
BUENNWZRYVZRGJ-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1cc(Cl)cnc1Cl)Nc1ccc(cc1)Cl
Isomeric Smiles
N(C(=O)c1c(ncc(c1)Cl)Cl)C(=O)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
6.7847953
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5130296
LogD (pH = 7.4)
2.845189
Log P
3.5348322
Molar Refractivity
83.1529
Polarizability
30.778786
Polar Surface Area
71.09
Rotatable Bonds
2
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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