Molecule

ID:60281

General Information
Structure
MolImage
Molecular Formula
C₅H₇BrN₄O
Molecular Mass
219.03928
Exact Mass
217.98032286
Charge
0
InChI
InChI=1S/C5H7BrN4O/c6-5-8-4(9-10-5)2-1-3(7)11/h1-2H2,(H2,7,11)(H,8,9,10)
InChIKey
MZEKKCJPITVCGA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CCc1nc(n[nH]1)Br
Isomeric Smiles
n1c(n[nH]c1CCC(=O)N)Br
Calculated Properties
JChem
Acid pKa
7.9338584
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.21106036
LogD (pH = 7.4)
-0.31784105
Log P
-0.20950183
Molar Refractivity
44.1732
Polarizability
16.237295
Polar Surface Area
84.66
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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