Molecule

ID:94210

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrFNO₃
Molecular Mass
235.9953232
Exact Mass
234.92803318
Charge
0
InChI
InChI=1S/C6H3BrFNO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
InChIKey
ACQVEWFMUBXEMR-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(F)c(c(c1)[N+](=O)[O-])O
Isomeric Smiles
Oc1c(cc(cc1[N+](=O)[O-])Br)F
Calculated Properties
JChem
Acid pKa
5.382437
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.163759
LogD (pH = 7.4)
0.83834106
Log P
2.5211194
Molar Refractivity
42.1986
Polarizability
15.845599
Polar Surface Area
63.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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