Molecule

ID:67044

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃O
Molecular Mass
214.01946
Exact Mass
212.95377376
Charge
0
InChI
InChI=1S/C6H4BrN3O/c7-3-1-8-5-4(3)9-2-10-6(5)11/h1-2,8H,(H,9,10,11)
InChIKey
HNQUXIMIIVPBPC-UHFFFAOYSA-N
Canonic Smiles
Brc1c[nH]c2c1[nH]cnc2=O
Isomeric Smiles
c1[nH]c2c(c(=O)n1)[nH]cc2Br
Calculated Properties
JChem
Acid pKa
8.705747
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0107332
LogD (pH = 7.4)
0.991093
Log P
1.0109905
Molar Refractivity
44.7251
Polarizability
15.963072
Polar Surface Area
57.25
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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