Molecule

ID:67779

General Information
Structure
Molecular Formula
C₆H₃BrFNO₃
Molecular Mass
235.9953232
Exact Mass
234.92803318
Charge
0
InChI
InChI=1S/C6H3BrFNO3/c7-3-1-4(8)5(9(11)12)2-6(3)10/h1-2,10H
InChIKey
NVNFKCCUJKPLLT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(O)c(cc1F)Br
Isomeric Smiles
c1(c(cc(c(c1)[N+](=O)[O-])F)Br)O
Calculated Properties
JChem
Acid pKa
6.389791
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4689398
LogD (pH = 7.4)
1.5063368
Log P
2.5211194
Molar Refractivity
42.1986
Polarizability
15.849699
Polar Surface Area
63.37
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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