Molecule

ID:68817

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrFN₂O₂
Molecular Mass
235.0105632
Exact Mass
233.9440176
Charge
0
InChI
InChI=1S/C6H4BrFN2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2
InChIKey
UXLRNUCHBXKRBL-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(F)c(c(c1)[N+](=O)[O-])N
Isomeric Smiles
Nc1c(cc(cc1[N+](=O)[O-])Br)F
Calculated Properties
JChem
Acid pKa
12.290218
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6457586
LogD (pH = 7.4)
2.6457534
Log P
2.6457586
Molar Refractivity
44.9181
Polarizability
16.289001
Polar Surface Area
69.16
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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