Molecule
ID:94976
General Information
Molecular Formula
C₆H₄BrFN₂O₂
Molecular Mass
235.0105632
Exact Mass
233.9440176
Charge
0
InChI
InChI=1S/C6H4BrFN2O2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H,9H2
InChIKey
PDNZCDDWSKYNTE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(N)c(cc1Br)F
Isomeric Smiles
Nc1c(cc(c(c1)[N+](=O)[O-])Br)F
Calculated Properties
JChem
Acid pKa
16.716751
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9957573
LogD (pH = 7.4)
1.9957587
Log P
1.9957587
Molar Refractivity
45.9223
Polarizability
16.292736
Polar Surface Area
71.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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