Molecule

ID:60093

General Information
Structure
MolImage
Molecular Formula
C₅H₆BrN₃O₂
Molecular Mass
220.02404
Exact Mass
218.96433845
Charge
0
InChI
InChI=1S/C5H6BrN3O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H,7,8,9)
InChIKey
KJAOKOYUNZGSFY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc(n[nH]1)Br
Isomeric Smiles
n1c(n[nH]c1CCC(=O)O)Br
Calculated Properties
JChem
Acid pKa
2.4815853
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.3093426
LogD (pH = 7.4)
-3.0193255
Log P
0.5974408
Molar Refractivity
42.351
Polarizability
15.647179
Polar Surface Area
78.87
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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