Molecule

ID:55166

General Information
Structure
Molecular Formula
C₇H₁₁Cl₃N₂
Molecular Mass
229.53464
Exact Mass
227.9987814
Charge
0
InChI
InChI=1S/C7H9ClN2.2ClH/c1-9-4-6-2-3-7(8)10-5-6;;/h2-3,5,9H,4H2,1H3;2*1H
InChIKey
UYIUFZOXQOQCNW-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(nc1)Cl.Cl.Cl
Isomeric Smiles
n1c(Cl)ccc(c1)CNC.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.960757
LogD (pH = 7.4)
-0.6059657
Log P
1.138144
Molar Refractivity
43.0152
Polarizability
16.561577
Polar Surface Area
24.92
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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