Molecule

ID:76401

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃Cl₂N₃
Molecular Mass
198.09352
Exact Mass
197.04865279
Charge
0
InChI
InChI=1S/C6H11N3.2ClH/c1-6(7)4-9-3-2-8-5-9;;/h2-3,5-6H,4,7H2,1H3;2*1H
InChIKey
UUKURTZKYHMFBQ-UHFFFAOYSA-N
Canonic Smiles
CC(Cn1cncc1)N.Cl.Cl
Isomeric Smiles
n1cn(CC(N)C)cc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.8483937
LogD (pH = 7.4)
-2.773111
Log P
-0.30195692
Molar Refractivity
36.2781
Polarizability
14.10987
Polar Surface Area
43.84
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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