Molecule

ID:43545

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN₃O₂
Molecular Mass
242.02956
Exact Mass
240.94868838
Charge
0
InChI
InChI=1S/C7H4BrN3O2/c8-7-5-2-1-4(11(12)13)3-6(5)9-10-7/h1-3H,(H,9,10)
InChIKey
JUKJZBGTZKOXPG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)[nH]nc2Br
Isomeric Smiles
c1c(cc2c(c1)c(n[nH]2)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.313474
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2099159
LogD (pH = 7.4)
2.1618495
Log P
2.2105665
Molar Refractivity
50.8586
Polarizability
19.488937
Polar Surface Area
71.82
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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