Molecule

ID:114412

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁Cl₂N₃
Molecular Mass
268.14184
Exact Mass
267.03300273
Charge
0
InChI
InChI=1S/C12H11Cl2N3/c1-8-6-11(14)17-12(16-8)15-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,15,16,17)
InChIKey
KCZXYUKTPPOPII-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CNc1nc(C)cc(n1)Cl
Isomeric Smiles
n1c(nc(cc1Cl)C)NCc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
14.466029
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4743404
LogD (pH = 7.4)
3.485268
Log P
3.4854095
Molar Refractivity
72.7371
Polarizability
26.69634
Polar Surface Area
37.81
Rotatable Bonds
3
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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