Molecule
ID:124390
General Information
Molecular Formula
C₅H₅Br₂N₃O
Molecular Mass
282.9207
Exact Mass
280.8799358
Charge
0
InChI
InChI=1S/C5H5Br2N3O/c1-3(11)2-10-5(7)8-4(6)9-10/h2H2,1H3
InChIKey
JRQHRVJRJUEORA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cn1nc(nc1Br)Br
Isomeric Smiles
n1c(n(nc1Br)CC(=O)C)Br
Calculated Properties
JChem
Acid pKa
18.055758
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6448653
LogD (pH = 7.4)
1.6448653
Log P
1.6448653
Molar Refractivity
59.4935
Polarizability
18.338116
Polar Surface Area
47.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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