Molecule

ID:68349

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₄
Molecular Mass
213.0347
Exact Mass
211.96975818
Charge
0
InChI
InChI=1S/C6H5BrN4/c7-5-4-1-3(8)2-9-6(4)11-10-5/h1-2H,8H2,(H,9,10,11)
InChIKey
TXAFYEDQYAQTFQ-UHFFFAOYSA-N
Canonic Smiles
Nc1cnc2c(c1)c(Br)n[nH]2
Isomeric Smiles
c12c(cc(cn1)N)c(n[nH]2)Br
Calculated Properties
JChem
Acid pKa
11.7482395
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.59142935
LogD (pH = 7.4)
0.5914268
Log P
0.591446
Molar Refractivity
47.0342
Polarizability
17.170769
Polar Surface Area
67.59
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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