Molecule

ID:63108

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₄
Molecular Mass
213.0347
Exact Mass
211.96975818
Charge
0
InChI
InChI=1S/C6H5BrN4/c7-3-1-4-5(8)10-11-6(4)9-2-3/h1-2H,(H3,8,9,10,11)
InChIKey
SSNUTEUZXZIYTB-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)c(N)n[nH]2
Isomeric Smiles
c1(cnc2c(c1)c(n[nH]2)N)Br
Calculated Properties
JChem
Acid pKa
14.400144
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9788548
LogD (pH = 7.4)
0.98036224
Log P
0.9803815
Molar Refractivity
46.5055
Polarizability
17.111818
Polar Surface Area
67.59
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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