Molecule

ID:45326

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅Cl₂N₃
Molecular Mass
224.1308
Exact Mass
223.06430286
Charge
0
InChI
InChI=1S/C8H13N3.2ClH/c1-9-5-8-6-3-2-4-7(6)10-11-8;;/h9H,2-5H2,1H3,(H,10,11);2*1H
InChIKey
IRMSOCTZENKSHA-UHFFFAOYSA-N
Canonic Smiles
CNCc1[nH]nc2c1CCC2.Cl.Cl
Isomeric Smiles
n1[nH]c(c2c1CCC2)CNC.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.676105
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.276674
LogD (pH = 7.4)
-0.66837156
Log P
0.63738126
Molar Refractivity
45.3283
Polarizability
16.977411
Polar Surface Area
40.71
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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