Molecule
ID:84346
General Information
Molecular Formula
C₁₆H₁₄Cl₄N₆O₂
Molecular Mass
464.13336
Exact Mass
461.99323444
Charge
0
InChI
InChI=1S/C16H14Cl4N6O2/c17-11-5-9(6-12(18)23-11)21-15(27)25-1-2-26(4-3-25)16(28)22-10-7-13(19)24-14(20)8-10/h5-8H,1-4H2,(H,21,23,27)(H,22,24,28)
InChIKey
YVOKSIKBRSNXJP-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)C(=O)Nc1cc(Cl)nc(c1)Cl)Nc1cc(Cl)nc(c1)Cl
Isomeric Smiles
N1(C(=O)Nc2cc(nc(c2)Cl)Cl)CCN(C(=O)Nc2cc(nc(c2)Cl)Cl)CC1
Calculated Properties
JChem
Acid pKa
12.104708
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.168018
LogD (pH = 7.4)
3.16801
Log P
3.1680183
Molar Refractivity
113.9948
Polarizability
41.1588
Polar Surface Area
90.46
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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