Molecule

ID:18805

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃Cl₂N₃
Molecular Mass
198.09352
Exact Mass
197.04865279
Charge
0
InChI
InChI=1S/C6H11N3.2ClH/c1-7-2-4-9-5-3-8-6-9;;/h3,5-7H,2,4H2,1H3;2*1H
InChIKey
GMLQHZAUAYFBDL-UHFFFAOYSA-N
Canonic Smiles
CNCCn1cncc1.Cl.Cl
Isomeric Smiles
n1cn(cc1)CCNC.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.9619153
LogD (pH = 7.4)
-2.7591448
Log P
-0.28595155
Molar Refractivity
36.6339
Polarizability
14.109888
Polar Surface Area
29.85
Rotatable Bonds
3
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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