Molecule

ID:68330

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₄
Molecular Mass
213.0347
Exact Mass
211.96975818
Charge
0
InChI
InChI=1S/C6H5BrN4/c7-4-1-2-5-9-6(8)10-11(5)3-4/h1-3H,(H2,8,10)
InChIKey
XHBQNLHFUPSZNL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2n(c1)nc(n2)N
Isomeric Smiles
c12ccc(cn1nc(n2)N)Br
Calculated Properties
JChem
Acid pKa
15.355123
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7822875
LogD (pH = 7.4)
1.7834055
Log P
1.7834198
Molar Refractivity
57.0209
Polarizability
16.502214
Polar Surface Area
56.21
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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