Molecule

ID:133504

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈Cl₂N₆O₂S
Molecular Mass
381.28132
Exact Mass
380.05890021
Charge
0
InChI
InChI=1S/C12H16N6O2S.2ClH/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9;;/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18);2*1H
InChIKey
QOAXXMSJHQHSFV-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(NC)nc(c1)NS(=O)(=O)c1ccc(cc1)N.Cl.Cl
Isomeric Smiles
CNc1cc(nc(n1)NC)NS(=O)(=O)c1ccc(cc1)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
6.6329474
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-0.6944063
LogD (pH = 7.4)
-0.30484867
Log P
-0.32161626
Molar Refractivity
85.2155
Polarizability
30.560026
Polar Surface Area
122.03
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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