Molecule

ID:61246

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃Cl₂N₅
Molecular Mass
310.18182
Exact Mass
309.0548008
Charge
0
InChI
InChI=1S/C13H13Cl2N5/c1-7-3-8(2)18-13(17-7)20-12(16)19-11-5-9(14)4-10(15)6-11/h3-6H,1-2H3,(H3,16,17,18,19,20)
InChIKey
SKZPMRZQAWZZHW-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1nc(C)cc(n1)C)Nc1cc(Cl)cc(c1)Cl
Isomeric Smiles
c1c(nc(nc1C)NC(=N)Nc1cc(cc(c1)Cl)Cl)C
Calculated Properties
JChem
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.0416417
LogD (pH = 7.4)
3.3515923
Log P
3.357422
Molar Refractivity
93.9277
Polarizability
30.290934
Polar Surface Area
73.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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