Molecule

ID:32652

General Information
Structure
MolImage
Molecular Formula
C₅H₅BBrNO₂
Molecular Mass
201.8137
Exact Mass
200.95967081
Charge
0
InChI
InChI=1S/C5H5BBrNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3,9-10H
InChIKey
ODWRFKJNUJLAHM-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccnc1Br)O
Isomeric Smiles
c1(c(cccn1)B(O)O)Br
Calculated Properties
JChem
Acid pKa
8.097754
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5161082
LogD (pH = 7.4)
1.4381865
Log P
1.5172
Molar Refractivity
36.9116
Polarizability
15.636481
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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