Molecule

ID:55765

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁Cl₃N₂
Molecular Mass
229.53464
Exact Mass
227.9987814
Charge
0
InChI
InChI=1S/C7H9ClN2.2ClH/c8-7-4-2-1-3-6(7)5-10-9;;/h1-4,10H,5,9H2;2*1H
InChIKey
PEGVOVHWHHZPSF-UHFFFAOYSA-N
Canonic Smiles
NNCc1ccccc1Cl.Cl.Cl
Isomeric Smiles
c1ccc(c(c1)Cl)CNN.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.370021
LogD (pH = 7.4)
1.5161817
Log P
1.5184035
Molar Refractivity
54.3131
Polarizability
16.882166
Polar Surface Area
38.05
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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