Molecule

ID:78550

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrNO
Molecular Mass
173.99536
Exact Mass
172.94762575
Charge
0
InChI
InChI=1S/C5H4BrNO/c6-5-2-1-3-7(8)4-5/h1-4H
InChIKey
YUIBFWHMRBJHNV-UHFFFAOYSA-N
Canonic Smiles
[O-][n+]1cccc(c1)Br
Isomeric Smiles
[n+]1(cc(ccc1)Br)[O-]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.2641633
LogD (pH = 7.4)
0.264169
Log P
0.2641691
Molar Refractivity
34.8362
Polarizability
12.871301
Polar Surface Area
26.94
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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