Molecule

ID:52856

General Information
Structure
Molecular Formula
C₄H₉Cl₂N₃
Molecular Mass
170.04036
Exact Mass
169.01735266
Charge
0
InChI
InChI=1S/C4H7N3.2ClH/c5-3-4-6-1-2-7-4;;/h1-2H,3,5H2,(H,6,7);2*1H
InChIKey
KYUDBQDDNKPSIC-UHFFFAOYSA-N
Canonic Smiles
NCc1ncc[nH]1.Cl.Cl
Isomeric Smiles
n1c([nH]cc1)CN.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.628644
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.381472
LogD (pH = 7.4)
-1.754192
Log P
-0.9462893
Molar Refractivity
26.8132
Polarizability
10.506741
Polar Surface Area
54.7
Rotatable Bonds
1
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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