Molecule

ID:55864

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀Cl₂N₆
Molecular Mass
249.1005
Exact Mass
248.03439971
Charge
0
InChI
InChI=1S/C7H8N6.2ClH/c8-3-6-11-7(13-12-6)5-4-9-1-2-10-5;;/h1-2,4H,3,8H2,(H,11,12,13);2*1H
InChIKey
ZFZCBGMESMRDTK-UHFFFAOYSA-N
Canonic Smiles
NCc1nnc([nH]1)c1cnccn1.Cl.Cl
Isomeric Smiles
c1cncc(n1)c1[nH]c(nn1)CN.Cl.Cl
Calculated Properties
JChem
Acid pKa
6.820241
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.2758884
LogD (pH = 7.4)
-3.1218436
Log P
-3.0331619
Molar Refractivity
57.4452
Polarizability
18.13099
Polar Surface Area
93.37
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
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Molecule Details
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References
Bioactivity
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