Molecule

ID:63372

General Information
Structure
MolImage
Molecular Formula
C₄H₃BrN₂O
Molecular Mass
174.98342
Exact Mass
173.94287473
Charge
0
InChI
InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
InChIKey
CLJIGLPOBRSBNU-UHFFFAOYSA-N
Canonic Smiles
Brc1cncnc1O
Isomeric Smiles
c1(c(ncnc1)O)Br
Calculated Properties
JChem
Acid pKa
10.465179
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1093738
LogD (pH = 7.4)
1.1090122
Log P
1.1093802
Molar Refractivity
32.6395
Polarizability
12.24975
Polar Surface Area
46.01
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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