Molecule

ID:63206

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN₃O₂
Molecular Mass
242.02956
Exact Mass
240.94868838
Charge
0
InChI
InChI=1S/C7H4BrN3O2/c8-3-1-4-5(7(12)13)10-11-6(4)9-2-3/h1-2H,(H,12,13)(H,9,10,11)
InChIKey
JSXAWNXOASHZLY-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)c(n[nH]2)C(=O)O
Isomeric Smiles
c1(cnc2c(c1)c(n[nH]2)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.1132913
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1042411
LogD (pH = 7.4)
-2.2018316
Log P
1.2582831
Molar Refractivity
48.3758
Polarizability
18.482355
Polar Surface Area
78.87
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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