Molecule

ID:85251

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂Cl₂N₆
Molecular Mass
299.15918
Exact Mass
298.05004977
Charge
0
InChI
InChI=1S/C11H12Cl2N6/c1-2-10-16-18-11(19(10)14)17-15-6-7-8(12)4-3-5-9(7)13/h3-6H,2,14H2,1H3,(H,17,18)
InChIKey
GDYXMEARTCXLFI-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc(n1N)N/N=C/c1c(Cl)cccc1Cl
Isomeric Smiles
n1(c(nnc1CC)N/N=C/c1c(cccc1Cl)Cl)N
Calculated Properties
JChem
Acid pKa
11.991744
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.4497638
LogD (pH = 7.4)
2.4646623
Log P
2.472032
Molar Refractivity
81.596
Polarizability
28.144455
Polar Surface Area
81.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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