Molecule

ID:55673

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃Cl₂N₃
Molecular Mass
198.09352
Exact Mass
197.04865279
Charge
0
InChI
InChI=1S/C6H11N3.2ClH/c1-5-8-4-6(3-7)9(5)2;;/h4H,3,7H2,1-2H3;2*1H
InChIKey
VEYVLALOOKWLFD-UHFFFAOYSA-N
Canonic Smiles
NCc1cnc(n1C)C.Cl.Cl
Isomeric Smiles
n1(c(ncc1CN)C)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-4.1549506
LogD (pH = 7.4)
-2.157368
Log P
-0.75271386
Molar Refractivity
36.7011
Polarizability
14.02921
Polar Surface Area
43.84
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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