Molecule

ID:27561

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrNO₂
Molecular Mass
226.02686
Exact Mass
224.94254037
Charge
0
InChI
InChI=1S/C8H4BrNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)
InChIKey
HVPQMLZLINVIHW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)NC(=O)C2=O
Isomeric Smiles
C1(=O)Nc2c(C1=O)ccc(c2)Br
Calculated Properties
JChem
Acid pKa
8.839196
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3701072
LogD (pH = 7.4)
2.3555655
Log P
2.3702962
Molar Refractivity
48.0978
Polarizability
17.508179
Polar Surface Area
46.17
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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