Molecule
ID:86098
General Information
Molecular Formula
C₁₂H₆Cl₄N₄O₂
Molecular Mass
380.01364
Exact Mass
377.92448617
Charge
0
InChI
InChI=1S/C12H6Cl4N4O2/c13-7-1-5(2-8(14)17-7)11(21)19-20-12(22)6-3-9(15)18-10(16)4-6/h1-4H,(H,19,21)(H,20,22)
InChIKey
AXKZOHCRHNABGS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(Cl)nc(c1)Cl)NNC(=O)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)NNC(=O)c1cc(nc(c1)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.05029
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9501536
LogD (pH = 7.4)
2.9501452
Log P
2.9501538
Molar Refractivity
87.8234
Polarizability
31.899874
Polar Surface Area
83.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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