Molecule

ID:45034

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃O
Molecular Mass
214.01946
Exact Mass
212.95377376
Charge
0
InChI
InChI=1S/C6H4BrN3O/c7-3-1-4-5(8-2-3)10-6(11)9-4/h1-2H,(H2,8,9,10,11)
InChIKey
VHCRLTJPUNUZRN-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2[nH]c(=O)[nH]c2nc1
Isomeric Smiles
[nH]1c(=O)[nH]c2c1ncc(c2)Br
Calculated Properties
JChem
Acid pKa
10.731976
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2909049
LogD (pH = 7.4)
1.2907544
Log P
1.2909471
Molar Refractivity
45.7742
Polarizability
15.929532
Polar Surface Area
54.02
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
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Molecule Details
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References
Bioactivity
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