Molecule

ID:68356

General Information
Structure
Molecular Formula
C₆H₂Cl₃N₃
Molecular Mass
222.45918
Exact Mass
220.93143012
Charge
0
InChI
InChI=1S/C6H2Cl3N3/c7-2-1-10-5-3(2)4(8)11-6(9)12-5/h1H,(H,10,11,12)
InChIKey
YUKWSCQSOXCSES-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)c2c(n1)[nH]cc2Cl
Isomeric Smiles
c1(nc2c(c(n1)Cl)c(c[nH]2)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.533667
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.852776
LogD (pH = 7.4)
2.8527455
Log P
2.8527763
Molar Refractivity
49.9309
Polarizability
19.080637
Polar Surface Area
41.57
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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