Molecule

ID:55591

General Information
Structure
Molecular Formula
C₆H₁₁Cl₂N₃
Molecular Mass
196.07764
Exact Mass
195.03300273
Charge
0
InChI
InChI=1S/C6H9N3.2ClH/c1-5-8-3-2-6(4-7)9-5;;/h2-3H,4,7H2,1H3;2*1H
InChIKey
HZUNUNWGFIFNMA-UHFFFAOYSA-N
Canonic Smiles
NCc1ccnc(n1)C.Cl.Cl
Isomeric Smiles
n1c(nccc1CN)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.9047685
LogD (pH = 7.4)
-1.2233745
Log P
-0.15404256
Molar Refractivity
35.2979
Polarizability
13.6657915
Polar Surface Area
51.8
Rotatable Bonds
1
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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