Molecule

ID:84435

General Information
Structure
MolImage
Molecular Formula
C₆H₆Cl₃N₃
Molecular Mass
226.49094
Exact Mass
224.96273025
Charge
0
InChI
InChI=1S/C6H5Cl2N3.ClH/c7-4-1-3(6(9)10)2-5(8)11-4;/h1-2H,(H3,9,10);1H
InChIKey
UUYKXMZAQVBDQZ-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1cc(Cl)nc(c1)Cl.Cl
Isomeric Smiles
n1c(cc(cc1Cl)C(=N)N)Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0874939
LogD (pH = 7.4)
-0.8768253
Log P
1.3244855
Molar Refractivity
57.3058
Polarizability
17.084604
Polar Surface Area
62.76
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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