Molecule

ID:56039

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O₂
Molecular Mass
205.0094
Exact Mass
203.95343941
Charge
0
InChI
InChI=1S/C5H5BrN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
InChIKey
KWQDACZQHJCUNK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(Br)cn[nH]1
Isomeric Smiles
COC(=O)c1c(cn[nH]1)Br
Calculated Properties
JChem
Acid pKa
7.2593403
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.96234995
LogD (pH = 7.4)
0.6070672
Log P
0.9696605
Molar Refractivity
39.271
Polarizability
14.724907
Polar Surface Area
54.98
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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