Molecule
ID:84333
General Information
Molecular Formula
C₁₂H₇Cl₄N₅O₂
Molecular Mass
395.02828
Exact Mass
392.93538521
Charge
0
InChI
InChI=1S/C12H7Cl4N5O2/c13-6-3-17-4-7(14)10(6)20-21-12(23)19-11(22)5-1-8(15)18-9(16)2-5/h1-4H,(H,17,20)(H2,19,21,22,23)
InChIKey
WAPNJYYLAIPUDR-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1cc(Cl)nc(c1)Cl)NNc1c(Cl)cncc1Cl
Isomeric Smiles
N(C(=O)c1cc(nc(c1)Cl)Cl)C(=O)NNc1c(cncc1Cl)Cl
Calculated Properties
JChem
Acid pKa
9.455255
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.002218
LogD (pH = 7.4)
2.9987006
Log P
3.00234
Molar Refractivity
90.0876
Polarizability
33.18732
Polar Surface Area
96.01
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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