Molecule

ID:55639

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇Cl₂N₃
Molecular Mass
226.14668
Exact Mass
225.07995292
Charge
0
InChI
InChI=1S/C8H15N3.2ClH/c1-6-7(2)11(4)8(10-6)5-9-3;;/h9H,5H2,1-4H3;2*1H
InChIKey
LMRGVOHGPOKKMV-UHFFFAOYSA-N
Canonic Smiles
CNCc1nc(c(n1C)C)C.Cl.Cl
Isomeric Smiles
n1c(n(c(c1C)C)C)CNC.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.3623297
LogD (pH = 7.4)
-0.6716089
Log P
0.040898632
Molar Refractivity
46.2257
Polarizability
17.637596
Polar Surface Area
29.85
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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