Molecule

ID:42771

General Information
Structure
MolImage
Molecular Formula
C₈H₅Br₂NO
Molecular Mass
290.9394
Exact Mass
288.87378779
Charge
0
InChI
InChI=1S/C8H5Br2NO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
InChIKey
PXGQSEACKIAASW-UHFFFAOYSA-N
Canonic Smiles
N#CCOc1ccc(cc1Br)Br
Isomeric Smiles
c1cc(c(cc1Br)Br)OCC#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8890119
LogD (pH = 7.4)
2.8890119
Log P
2.8890119
Molar Refractivity
52.8307
Polarizability
20.487452
Polar Surface Area
33.02
Rotatable Bonds
2
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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