Molecule

ID:66817

General Information
Structure
MolImage
Molecular Formula
C₆H₉BrN₄
Molecular Mass
217.06646
Exact Mass
216.00105831
Charge
0
InChI
InChI=1S/C6H9BrN4/c1-2-9-6-5(8)10-3-4(7)11-6/h3H,2H2,1H3,(H2,8,10)(H,9,11)
InChIKey
FYOJEGNMDFDYBZ-UHFFFAOYSA-N
Canonic Smiles
CCNc1nc(Br)cnc1N
Isomeric Smiles
c1(c(nc(cn1)Br)NCC)N
Calculated Properties
JChem
Acid pKa
18.686502
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.70173055
LogD (pH = 7.4)
0.7017505
Log P
0.7017508
Molar Refractivity
50.479
Polarizability
17.499588
Polar Surface Area
63.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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