Molecule

ID:116382

General Information
Structure
Molecular Formula
C₆H₄BrN₃O₂
Molecular Mass
230.01886
Exact Mass
228.94868838
Charge
0
InChI
InChI=1S/C6H4BrN3O2/c7-4-2-1-3(11-4)5-9-10-6(8)12-5/h1-2H,(H2,8,10)
InChIKey
RJGODGJKZREBSD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(o1)c1nnc(o1)N
Isomeric Smiles
c1(oc(nn1)N)c1oc(cc1)Br
Calculated Properties
JChem
Acid pKa
12.035907
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.36413446
LogD (pH = 7.4)
0.36412516
Log P
0.3641346
Molar Refractivity
56.0546
Polarizability
16.935198
Polar Surface Area
78.08
Rotatable Bonds
1
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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