Molecule

ID:97841

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrFN₂O₃
Molecular Mass
277.0472432
Exact Mass
275.95458228
Charge
0
InChI
InChI=1S/C8H6BrFN2O3/c1-4(13)11-8-6(10)2-5(9)3-7(8)12(14)15/h2-3H,1H3,(H,11,13)
InChIKey
XWMLUPSRUFVHAQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c(F)cc(cc1[N+](=O)[O-])Br
Isomeric Smiles
Brc1cc(c(c(c1)[N+](=O)[O-])NC(=O)C)F
Calculated Properties
JChem
Acid pKa
10.466167
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0623906
LogD (pH = 7.4)
2.0620408
Log P
2.0623949
Molar Refractivity
56.0849
Polarizability
20.038845
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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