Molecule

ID:83765

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrN₂O₄
Molecular Mass
325.11486
Exact Mass
323.97456878
Charge
0
InChI
InChI=1S/C12H9BrN2O4/c1-19-12(18)9-10(16)8(13)11(17)15(14-9)7-5-3-2-4-6-7/h2-6,16H,1H3
InChIKey
FOZLZGIOPRDAHY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nn(c2ccccc2)c(=O)c(c1O)Br
Isomeric Smiles
n1c(c(c(c(=O)n1c1ccccc1)Br)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
2.1848717
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.60615957
LogD (pH = 7.4)
-1.0183774
Log P
2.5022278
Molar Refractivity
71.2524
Polarizability
26.663134
Polar Surface Area
79.2
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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