Molecule

ID:67134

General Information
Structure
MolImage
Molecular Formula
C₅H₆BrN₃O₂
Molecular Mass
220.02404
Exact Mass
218.96433845
Charge
0
InChI
InChI=1S/C5H6BrN3O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H,7,8,9)
InChIKey
IKUFDPUSUXPOAC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1n[nH]c(n1)Br
Isomeric Smiles
[nH]1nc(nc1Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
5.4593053
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1851876
LogD (pH = 7.4)
0.08639265
Log P
1.4938325
Molar Refractivity
42.9791
Polarizability
15.843953
Polar Surface Area
67.87
Rotatable Bonds
3
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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