Molecule

ID:123980

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO₂
Molecular Mass
240.05344
Exact Mass
238.95819044
Charge
0
InChI
InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
InChIKey
NPDJRIGMWAQKTQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Br)c2c(c1)C(=O)C(=O)N2
Isomeric Smiles
c12c(NC(=O)C1=O)c(cc(c2)C)Br
Calculated Properties
JChem
Acid pKa
8.567159
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8833642
LogD (pH = 7.4)
2.8565953
Log P
2.8837175
Molar Refractivity
53.139
Polarizability
19.241323
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
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Molecule Details
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References
Bioactivity
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