Molecule

ID:52055

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O₂
Molecular Mass
205.0094
Exact Mass
203.95343941
Charge
0
InChI
InChI=1S/C5H5BrN2O2/c6-4-2-1-3(10-4)5(9)8-7/h1-2H,7H2,(H,8,9)
InChIKey
AKANWSCBFOMJNS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(o1)Br
Isomeric Smiles
o1c(ccc1Br)C(=O)NN
Calculated Properties
JChem
Acid pKa
11.715413
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.056297038
LogD (pH = 7.4)
0.05674067
Log P
0.05676518
Molar Refractivity
39.4162
Polarizability
14.684305
Polar Surface Area
68.26
Rotatable Bonds
1
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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