Molecule

ID:65790

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrN₃O
Molecular Mass
202.00876
Exact Mass
200.95377376
Charge
0
InChI
InChI=1S/C5H4BrN3O/c6-4-1-8-5(7)3(2-10)9-4/h1-2H,(H2,7,8)
InChIKey
MVAXLZNZPNMCGT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nc(Br)cnc1N
Isomeric Smiles
c1(cnc(c(n1)C=O)N)Br
Calculated Properties
JChem
Acid pKa
17.390606
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.31475
LogD (pH = 7.4)
1.3147526
Log P
1.3147526
Molar Refractivity
41.4219
Polarizability
14.725769
Polar Surface Area
68.87
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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