Molecule

ID:50835

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃O
Molecular Mass
214.01946
Exact Mass
212.95377376
Charge
0
InChI
InChI=1S/C6H4BrN3O/c7-4-3-8-10-2-1-5(11)9-6(4)10/h1-3H,(H,9,11)
InChIKey
ZBAOMHWFUFZVNN-UHFFFAOYSA-N
Canonic Smiles
O=c1ccn2c([nH]1)c(Br)cn2
Isomeric Smiles
c12n(ncc2Br)ccc(=O)[nH]1
Calculated Properties
JChem
Acid pKa
12.579343
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7931183
LogD (pH = 7.4)
0.7931156
Log P
0.79311836
Molar Refractivity
55.0646
Polarizability
16.022043
Polar Surface Area
46.92
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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