Molecule

ID:17067

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O₂
Molecular Mass
205.0094
Exact Mass
203.95343941
Charge
0
InChI
InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(7-8)5(9)10/h2H,1H3,(H,9,10)
InChIKey
LEEPGDCCHVRYHK-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(c(n1)C(=O)O)Br
Isomeric Smiles
c1(c(cn(n1)C)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0683177
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.186935
LogD (pH = 7.4)
-2.2526503
Log P
1.2132918
Molar Refractivity
49.4684
Polarizability
14.445835
Polar Surface Area
55.12
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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