Molecule

ID:55644

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃Cl₂N₃
Molecular Mass
198.09352
Exact Mass
197.04865279
Charge
0
InChI
InChI=1S/C6H11N3.2ClH/c1-2-7-5-6-8-3-4-9-6;;/h3-4,7H,2,5H2,1H3,(H,8,9);2*1H
InChIKey
YVCVXAVMFVKOCH-UHFFFAOYSA-N
Canonic Smiles
CCNCc1ncc[nH]1.Cl.Cl
Isomeric Smiles
n1c([nH]cc1)CNCC.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.623596
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.486872
LogD (pH = 7.4)
-0.8683671
Log P
-0.15690097
Molar Refractivity
36.3364
Polarizability
14.189053
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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