Molecule

ID:24865

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O₂
Molecular Mass
205.0094
Exact Mass
203.95343941
Charge
0
InChI
InChI=1S/C5H5BrN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10)
InChIKey
YXIJCAVZGBGUKM-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc(c1C(=O)O)Br
Isomeric Smiles
c1(n(ncc1Br)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.180799
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5492797
LogD (pH = 7.4)
-2.7015712
Log P
0.74744254
Molar Refractivity
49.7179
Polarizability
14.44324
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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