Molecule

ID:38361

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₂
Molecular Mass
217.0201
Exact Mass
215.95343941
Charge
0
InChI
InChI=1S/C6H5BrN2O2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2H,(H2,8,9)(H,10,11)
InChIKey
JJJKKHUIIDAXKW-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c(c1)C(=O)O)Br
Isomeric Smiles
c1(cc(c(cn1)Br)C(=O)O)N
Calculated Properties
JChem
Acid pKa
4.2806644
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.3288225
LogD (pH = 7.4)
-2.0535862
Log P
0.79312223
Molar Refractivity
43.794
Polarizability
16.008255
Polar Surface Area
76.21
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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