Molecule

ID:76749

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O₂
Molecular Mass
205.0094
Exact Mass
203.95343941
Charge
0
InChI
InChI=1S/C5H5BrN2O2/c1-3-5(4(9)2-6)8-10-7-3/h2H2,1H3
InChIKey
JFYIHIPQJMAIPG-UHFFFAOYSA-N
Canonic Smiles
Cc1nonc1C(=O)CBr
Isomeric Smiles
n1c(c(no1)C(=O)CBr)C
Calculated Properties
JChem
Acid pKa
12.573065
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.35979813
LogD (pH = 7.4)
0.35979527
Log P
0.3597982
Molar Refractivity
38.7876
Polarizability
14.11946
Polar Surface Area
55.99
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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