Molecule

ID:37446

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O
Molecular Mass
189.01
Exact Mass
187.95852479
Charge
0
InChI
InChI=1S/C5H5BrN2O/c6-5-3-7-8(4-5)1-2-9/h2-4H,1H2
InChIKey
WEXIJBKDKMAVHK-UHFFFAOYSA-N
Canonic Smiles
Brc1cn(nc1)CC=O
Isomeric Smiles
n1(ncc(c1)Br)CC=O
Calculated Properties
JChem
Acid pKa
13.1693
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.48920545
LogD (pH = 7.4)
0.48922455
Log P
0.48922557
Molar Refractivity
47.7434
Polarizability
13.93656
Polar Surface Area
34.89
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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