Molecule

ID:73875

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(8-10)5(7)9-11/h2,11H,1H3,(H2,7,9)
InChIKey
BTHNJNKFWJQYTO-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(c(n1)/C(=N/O)/N)Br
Isomeric Smiles
n1c(/C(=N/O)/N)c(cn1C)Br
Calculated Properties
JChem
Acid pKa
8.496442
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4725298
LogD (pH = 7.4)
0.43966195
Log P
0.47299558
Molar Refractivity
55.2344
Polarizability
16.396029
Polar Surface Area
76.43
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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