Molecule

ID:131548

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₂
Molecular Mass
217.0201
Exact Mass
215.95343941
Charge
0
InChI
InChI=1S/C6H5BrN2O2/c7-2-1-4-3-8-6(11)9-5(4)10/h1-3H,(H2,8,9,10,11)/b2-1+
InChIKey
BLXGZIDBSXVMLU-OWOJBTEDSA-N
Canonic Smiles
Br/C=C/c1c[nH]c(=O)[nH]c1=O
Isomeric Smiles
c1c(c(=O)[nH]c(=O)[nH]1)/C=C/Br
Calculated Properties
JChem
Acid pKa
9.420346
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.16269407
LogD (pH = 7.4)
0.15866837
Log P
0.16274564
Molar Refractivity
42.5911
Polarizability
16.009424
Polar Surface Area
58.2
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
No Data Available
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Molecule Details
References
Bioactivity
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