Molecule

ID:55517

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁Cl₂N₃
Molecular Mass
196.07764
Exact Mass
195.03300273
Charge
0
InChI
InChI=1S/C6H9N3.2ClH/c1-2-7-3-6-5(1)8-4-9-6;;/h4,7H,1-3H2,(H,8,9);2*1H
InChIKey
NNMNMCZLZDPGQA-UHFFFAOYSA-N
Canonic Smiles
C1NCc2c(C1)nc[nH]2.Cl.Cl
Isomeric Smiles
C1NCCc2c1[nH]cn2.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.049417
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.0089023
LogD (pH = 7.4)
-1.5087816
Log P
-0.77421534
Molar Refractivity
35.0361
Polarizability
13.38156
Polar Surface Area
40.71
Rotatable Bonds
0
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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