Molecule

ID:69163

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁Cl₂N₃
Molecular Mass
220.09904
Exact Mass
219.03300273
Charge
0
InChI
InChI=1S/C8H9N3.2ClH/c9-5-8-10-6-3-1-2-4-7(6)11-8;;/h1-4H,5,9H2,(H,10,11);2*1H
InChIKey
HAEYZZSSSUIZAN-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2c([nH]1)cccc2.Cl.Cl
Isomeric Smiles
C(N)c1[nH]c2c(n1)cccc2.Cl.Cl
Calculated Properties
JChem
Acid pKa
11.490682
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.014676
LogD (pH = 7.4)
-0.32757008
Log P
0.45843887
Molar Refractivity
42.7689
Polarizability
18.061104
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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