Molecule

ID:27336

General Information
Structure
MolImage
Molecular Formula
C₅H₇BrN₄O
Molecular Mass
219.03928
Exact Mass
217.98032286
Charge
0
InChI
InChI=1S/C5H7BrN4O/c1-10-2-3(6)4(9-10)5(11)8-7/h2H,7H2,1H3,(H,8,11)
InChIKey
JINYGSMERXPQMD-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(c(n1)C(=O)NN)Br
Isomeric Smiles
c1(c(cn(n1)C)Br)C(=O)NN
Calculated Properties
JChem
Acid pKa
10.96151
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.10938165
LogD (pH = 7.4)
0.10976164
Log P
0.10987343
Molar Refractivity
55.7747
Polarizability
16.29401
Polar Surface Area
72.94
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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