Molecule

ID:67076

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)6(11)10-2-9-5/h1-2H,(H2,8,9,10,11)
InChIKey
XJUAXRSIRZNYBE-UHFFFAOYSA-N
Canonic Smiles
Brc1c[nH]c2c1c(=O)[nH]cn2
Isomeric Smiles
c1nc2c(c(=O)[nH]1)c(c[nH]2)Br
Calculated Properties
JChem
Acid pKa
9.684664
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.66160554
LogD (pH = 7.4)
0.6608115
Log P
0.66266954
Molar Refractivity
44.5343
Polarizability
15.785366
Polar Surface Area
57.25
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
No Data Available
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Molecule Details
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References
Bioactivity
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