Molecule

ID:15848

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃Cl₂N₃
Molecular Mass
198.09352
Exact Mass
197.04865279
Charge
0
InChI
InChI=1S/C6H11N3.2ClH/c1-5-3-6(4-7-2)9-8-5;;/h3,7H,4H2,1-2H3,(H,8,9);2*1H
InChIKey
LKHYOIDMBVLNLJ-UHFFFAOYSA-N
Canonic Smiles
CNCc1[nH]nc(c1)C.Cl.Cl
Isomeric Smiles
c1c(n[nH]c1CNC)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.61425
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.994485
LogD (pH = 7.4)
-1.3628712
Log P
-0.11285007
Molar Refractivity
37.4624
Polarizability
14.101254
Polar Surface Area
40.71
Rotatable Bonds
2
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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