Molecule

ID:32599

General Information
Structure
MolImage
Molecular Formula
C₅H₄BBr₂NO₂
Molecular Mass
280.70976
Exact Mass
278.87018277
Charge
0
InChI
InChI=1S/C5H4BBr2NO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2,10-11H
InChIKey
CBWWZYPUCZRZGD-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)B(O)O)Br
Isomeric Smiles
c1(c(cc(cn1)Br)B(O)O)Br
Calculated Properties
JChem
Acid pKa
8.019199
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3076952
LogD (pH = 7.4)
2.2158835
Log P
2.309
Molar Refractivity
44.5344
Polarizability
18.779915
Polar Surface Area
53.35
Rotatable Bonds
1
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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