Molecule

ID:74725

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrNO
Molecular Mass
173.99536
Exact Mass
172.94762575
Charge
0
InChI
InChI=1S/C5H4BrNO/c6-4-1-5(3-8)7-2-4/h1-3,7H
InChIKey
RFQYNGQAZZSGFM-UHFFFAOYSA-N
Canonic Smiles
Brc1cc([nH]c1)C=O
Isomeric Smiles
O=Cc1cc(c[nH]1)Br
Calculated Properties
JChem
Acid pKa
12.797984
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.454386
LogD (pH = 7.4)
1.4543843
Log P
1.454386
Molar Refractivity
34.9011
Polarizability
12.9102955
Polar Surface Area
32.86
Rotatable Bonds
1
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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