Molecule

ID:58820

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₄
Molecular Mass
246.69554
Exact Mass
246.06722405
Charge
0
InChI
InChI=1S/C12H11ClN4/c13-8-1-4-10(5-2-8)16-17-12-6-3-9(14)7-11(12)15/h1-7H,14-15H2/b17-16+
InChIKey
KWDDCOKSYXDDKJ-WUKNDPDISA-N
Canonic Smiles
Clc1ccc(cc1)/N=N/c1ccc(cc1N)N
Isomeric Smiles
N(=N\c1ccc(Cl)cc1)/c1c(cc(N)cc1)N
Calculated Properties
JChem
Acid pKa
18.059904
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.320984
LogD (pH = 7.4)
3.3252773
Log P
3.3253322
Molar Refractivity
74.5826
Polarizability
25.70972
Polar Surface Area
76.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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