Molecule
ID:84217
General Information
Molecular Formula
C₁₂H₇Cl₄N₅O₂
Molecular Mass
395.02828
Exact Mass
392.93538521
Charge
0
InChI
InChI=1S/C12H7Cl4N5O2/c13-7-1-5(2-8(14)18-7)11(22)20-21-12(23)17-6-3-9(15)19-10(16)4-6/h1-4H,(H,20,22)(H2,17,19,21,23)
InChIKey
AQXKKRMPIYRKBB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)nc(c1)Cl)NNC(=O)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)NC(=O)NNC(=O)c1cc(nc(c1)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.719885
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.003678
LogD (pH = 7.4)
3.003659
Log P
3.0036783
Molar Refractivity
92.2847
Polarizability
33.254734
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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