Molecule

ID:43682

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅Br₂N₃
Molecular Mass
326.9748
Exact Mass
324.88502118
Charge
0
InChI
InChI=1S/C10H5Br2N3/c11-7-2-5-1-6(4-13)10(14)15-9(5)8(12)3-7/h1-3H,(H2,14,15)
InChIKey
PPUZTSAXSJFDBB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2cc(Br)cc(c2nc1N)Br
Isomeric Smiles
c1(cc(c2c(c1)cc(c(n2)N)C#N)Br)Br
Calculated Properties
JChem
Acid pKa
19.46029
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2900307
LogD (pH = 7.4)
3.2900333
Log P
3.2900336
Molar Refractivity
65.9604
Polarizability
25.591307
Polar Surface Area
62.7
Rotatable Bonds
0
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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