Molecule

ID:97041

General Information
Structure
Molecular Formula
C₆H₄BrFN₂O₂
Molecular Mass
235.0105632
Exact Mass
233.9440176
Charge
0
InChI
InChI=1S/C6H4BrFN2O2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H,9H2
InChIKey
UBANSCIKTQSEOQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Br)c(cc1N)F
Isomeric Smiles
Nc1c(cc(c(c1)F)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.938427
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6457586
LogD (pH = 7.4)
2.6457586
Log P
2.6457586
Molar Refractivity
45.9223
Polarizability
16.293514
Polar Surface Area
71.84
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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