Molecule

ID:114538

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉Cl₂N₃
Molecular Mass
254.11526
Exact Mass
253.01735266
Charge
0
InChI
InChI=1S/C11H9Cl2N3/c12-9-3-1-8(2-4-9)7-14-11-6-5-10(13)15-16-11/h1-6H,7H2,(H,14,16)
InChIKey
DXJXGSUJLPHYLE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CNc1ccc(nn1)Cl
Isomeric Smiles
n1nc(Cl)ccc1NCc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
17.320486
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.995507
LogD (pH = 7.4)
2.9957752
Log P
2.9957788
Molar Refractivity
69.5552
Polarizability
24.94515
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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