Molecule

ID:61236

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BrN₅
Molecular Mass
320.18776
Exact Mass
319.04325747
Charge
0
InChI
InChI=1S/C13H14BrN5/c1-8-7-9(2)17-13(16-8)19-12(15)18-11-6-4-3-5-10(11)14/h3-7H,1-2H3,(H3,15,16,17,18,19)
InChIKey
VUQGDXUZBOTLAN-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1ccccc1Br)Nc1nc(C)cc(n1)C
Isomeric Smiles
c1c(nc(nc1C)NC(=N)Nc1ccccc1Br)C
Calculated Properties
JChem
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.3913593
LogD (pH = 7.4)
2.9052403
Log P
2.9180853
Molar Refractivity
91.9409
Polarizability
29.290257
Polar Surface Area
73.69
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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