Molecule

ID:97842

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrFN₂O₃
Molecular Mass
277.0472432
Exact Mass
275.95458228
Charge
0
InChI
InChI=1S/C8H6BrFN2O3/c1-4(13)11-6-2-5(9)3-7(8(6)10)12(14)15/h2-3H,1H3,(H,11,13)
InChIKey
LLVZYBUNUQDKML-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(Br)cc(c1F)[N+](=O)[O-]
Isomeric Smiles
O=C(C)Nc1cc(cc(c1F)[N+](=O)[O-])Br
Calculated Properties
JChem
Acid pKa
11.656832
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0623946
LogD (pH = 7.4)
2.0623722
Log P
2.0623949
Molar Refractivity
56.0849
Polarizability
20.037539
Polar Surface Area
74.92
Rotatable Bonds
2
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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