Molecule

ID:24939

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O₃
Molecular Mass
261.07266
Exact Mass
259.97965416
Charge
0
InChI
InChI=1S/C8H9BrN2O3/c1-10-6(3-9)5(4-12)7(13)11(2)8(10)14/h4H,3H2,1-2H3
InChIKey
BKLTTZCOWLBENK-UHFFFAOYSA-N
Canonic Smiles
BrCc1c(C=O)c(=O)n(c(=O)n1C)C
Isomeric Smiles
n1(c(=O)n(c(c(c1=O)C=O)CBr)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.28406218
LogD (pH = 7.4)
-0.28406218
Log P
-0.28406218
Molar Refractivity
54.3089
Polarizability
20.032475
Polar Surface Area
57.69
Rotatable Bonds
2
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
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References
Bioactivity
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