Molecule

ID:124368

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅Cl₂N₃
Molecular Mass
260.1629
Exact Mass
259.06430286
Charge
0
InChI
InChI=1S/C11H14ClN3.ClH/c1-7(2)13-6-11-14-9-4-3-8(12)5-10(9)15-11;/h3-5,7,13H,6H2,1-2H3,(H,14,15);1H
InChIKey
LTNKUHNEYNZCBZ-UHFFFAOYSA-N
Canonic Smiles
CC(NCc1nc2c([nH]1)cc(cc2)Cl)C.Cl
Isomeric Smiles
n1c([nH]c2c1ccc(c2)Cl)CNC(C)C.Cl
Calculated Properties
JChem
Acid pKa
11.124242
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.479956
LogD (pH = 7.4)
1.2136909
Log P
2.268447
Molar Refractivity
61.5157
Polarizability
25.407934
Polar Surface Area
40.71
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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