Molecule
ID:79106
General Information
Molecular Formula
C₁₀H₆Cl₄N₂O₂
Molecular Mass
327.97884
Exact Mass
325.91833816
Charge
0
InChI
InChI=1S/C10H6Cl4N2O2/c11-5-1-6(12)3-7(2-5)16-15-4-8(13)9(14)10(17)18/h1-4,16H,(H,17,18)
InChIKey
NQHDYNUNPHEATI-UHFFFAOYSA-N
Canonic Smiles
Cl/C(=C(\C(=O)O)/Cl)/C=N/Nc1cc(Cl)cc(c1)Cl
Isomeric Smiles
N(=C\C(=C(\C(=O)O)/Cl)\Cl)/Nc1cc(cc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
2.972715
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.39444
LogD (pH = 7.4)
0.4212182
Log P
3.6863568
Molar Refractivity
74.6115
Polarizability
27.554956
Polar Surface Area
61.69
Rotatable Bonds
4
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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