Molecule

ID:18652

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇Cl₂N₃
Molecular Mass
226.14668
Exact Mass
225.07995292
Charge
0
InChI
InChI=1S/C8H15N3.2ClH/c1-6-4-7(2)11(10-6)8(3)5-9;;/h4,8H,5,9H2,1-3H3;2*1H
InChIKey
FPMULQWLRZUPCY-UHFFFAOYSA-N
Canonic Smiles
NCC(n1nc(cc1C)C)C.Cl.Cl
Isomeric Smiles
c1c(n(nc1C)C(CN)C)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.6533227
LogD (pH = 7.4)
-1.8538848
Log P
0.35162857
Molar Refractivity
57.0712
Polarizability
17.62881
Polar Surface Area
43.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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