Molecule

ID:52862

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃Cl₂N₃
Molecular Mass
198.09352
Exact Mass
197.04865279
Charge
0
InChI
InChI=1S/C6H11N3.2ClH/c1-5-6(2-3-7)9-4-8-5;;/h4H,2-3,7H2,1H3,(H,8,9);2*1H
InChIKey
BVJIXYJOFWYOBL-UHFFFAOYSA-N
Canonic Smiles
NCCc1[nH]cnc1C.Cl.Cl
Isomeric Smiles
c1nc(c([nH]1)CCN)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.77542
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-4.842924
LogD (pH = 7.4)
-3.3843887
Log P
-0.90812474
Molar Refractivity
36.8206
Polarizability
14.035481
Polar Surface Area
54.7
Rotatable Bonds
2
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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