Molecule

ID:28569

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O₂
Molecular Mass
205.0094
Exact Mass
203.95343941
Charge
0
InChI
InChI=1S/C5H5BrN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)
InChIKey
WRXIKBHQDRMYJJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cc(cn1)Br
Isomeric Smiles
n1(ncc(c1)Br)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.3957472
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.3680513
LogD (pH = 7.4)
-2.8694184
Log P
0.39622504
Molar Refractivity
48.6688
Polarizability
14.521559
Polar Surface Area
55.12
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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