Molecule

ID:25161

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆Cl₃N₃
Molecular Mass
308.63454
Exact Mass
307.04098057
Charge
0
InChI
InChI=1S/C12H14ClN3.2ClH/c13-9-1-2-10-11(7-9)16-12(15-10)8-3-5-14-6-4-8;;/h1-2,7-8,14H,3-6H2,(H,15,16);2*1H
InChIKey
WJXXZXXHZJYMIZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)[nH]c(n2)C1CCNCC1.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1ccc(c2)Cl)C1CCNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.026858
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5195956
LogD (pH = 7.4)
-0.45894906
Log P
2.0110335
Molar Refractivity
64.6456
Polarizability
26.438524
Polar Surface Area
40.71
Rotatable Bonds
1
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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