Molecule

ID:98096

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrFN₂O₂
Molecular Mass
235.0105632
Exact Mass
233.9440176
Charge
0
InChI
InChI=1S/C6H4BrFN2O2/c7-5-3(8)1-2-4(6(5)9)10(11)12/h1-2H,9H2
InChIKey
WSVLWVONLAQTJC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1N)Br)F
Isomeric Smiles
Nc1c(c(ccc1[N+](=O)[O-])F)Br
Calculated Properties
JChem
Acid pKa
13.3826275
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6457586
LogD (pH = 7.4)
2.6457582
Log P
2.6457586
Molar Refractivity
45.9223
Polarizability
16.297825
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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