Molecule

ID:83646

General Information
Structure
MolImage
Molecular Formula
C₆H₃Br₂NO₃
Molecular Mass
296.90092
Exact Mass
294.84796696
Charge
0
InChI
InChI=1S/C6H3Br2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
InChIKey
INIXUZNHFXUIMA-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(Br)c(c(c1)[N+](=O)[O-])O
Isomeric Smiles
[N+](=O)(c1c(c(cc(c1)Br)Br)O)[O-]
Calculated Properties
JChem
Acid pKa
4.6853476
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3002183
LogD (pH = 7.4)
1.2516185
Log P
3.1471698
Molar Refractivity
50.6092
Polarizability
19.1032
Polar Surface Area
66.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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