Molecule
ID:85160
General Information
Molecular Formula
C₆H₄Cl₃N₃O₂
Molecular Mass
256.47386
Exact Mass
254.93690942
Charge
0
InChI
InChI=1S/C6H4Cl3N3O2/c7-1-3(12-10)2(8)5(9)11-4(1)6(13)14/h10H2,(H,11,12)(H,13,14)
InChIKey
KBWNOFMJVVPCQQ-UHFFFAOYSA-N
Canonic Smiles
NNc1c(Cl)c(nc(c1Cl)Cl)C(=O)O
Isomeric Smiles
n1c(c(c(c(c1Cl)Cl)NN)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.671383
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.63125664
LogD (pH = 7.4)
-0.95555645
Log P
1.2806846
Molar Refractivity
55.9677
Polarizability
20.46502
Polar Surface Area
88.24
Rotatable Bonds
2
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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