Molecule

ID:44088

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃BrN₄
Molecular Mass
329.19452
Exact Mass
328.03235844
Charge
0
InChI
InChI=1S/C15H13BrN4/c16-13-8-6-11(7-9-13)10-20-15(17)14(18-19-20)12-4-2-1-3-5-12/h1-9H,10,17H2
InChIKey
SNZLQUUXBBUGJT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)Cn1nnc(c1N)c1ccccc1
Isomeric Smiles
c1(c(nnn1Cc1ccc(Br)cc1)c1ccccc1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.806889
LogD (pH = 7.4)
3.8068964
Log P
3.8068964
Molar Refractivity
94.2717
Polarizability
32.36874
Polar Surface Area
56.73
Rotatable Bonds
3
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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