Molecule

ID:55643

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁Cl₂N₃
Molecular Mass
184.06694
Exact Mass
183.03300273
Charge
0
InChI
InChI=1S/C5H9N3.2ClH/c1-6-4-5-7-2-3-8-5;;/h2-3,6H,4H2,1H3,(H,7,8);2*1H
InChIKey
YUEAUYQZJOGBJG-UHFFFAOYSA-N
Canonic Smiles
CNCc1ncc[nH]1.Cl.Cl
Isomeric Smiles
n1c([nH]cc1)CNC.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.623806
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.7718089
LogD (pH = 7.4)
-1.1610305
Log P
-0.51370895
Molar Refractivity
31.5878
Polarizability
12.347106
Polar Surface Area
40.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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