Molecule
ID:32250
General Information
Molecular Formula
C₈H₇Br₂NO
Molecular Mass
292.95528
Exact Mass
290.88943785
Charge
0
InChI
InChI=1S/C8H7Br2NO/c9-5-8(12)11-7-4-2-1-3-6(7)10/h1-4H,5H2,(H,11,12)
InChIKey
JPEAJCARLBYXND-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccccc1Br
Isomeric Smiles
N(c1c(Br)cccc1)C(=O)CBr
Calculated Properties
JChem
Acid pKa
12.557147
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7025478
LogD (pH = 7.4)
2.702545
Log P
2.7025478
Molar Refractivity
56.2805
Polarizability
21.033918
Polar Surface Area
29.1
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
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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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