Molecule

ID:79903

General Information
Structure
MolImage
Molecular Formula
C₈H₅Br₂NO₃
Molecular Mass
322.9382
Exact Mass
320.86361703
Charge
0
InChI
InChI=1S/C8H5Br2NO3/c9-8(10)7(12)5-1-3-6(4-2-5)11(13)14/h1-4,8H
InChIKey
WGQQBLCVHANXMX-UHFFFAOYSA-N
Canonic Smiles
BrC(C(=O)c1ccc(cc1)[N+](=O)[O-])Br
Isomeric Smiles
[N+](=O)(c1ccc(cc1)C(=O)C(Br)Br)[O-]
Calculated Properties
JChem
Acid pKa
14.351395
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2842727
LogD (pH = 7.4)
2.2842727
Log P
2.2842727
Molar Refractivity
59.3945
Polarizability
21.946035
Polar Surface Area
62.89
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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