Molecule

ID:97733

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrFNO₃
Molecular Mass
235.9953232
Exact Mass
234.92803318
Charge
0
InChI
InChI=1S/C6H3BrFNO3/c7-5-3(8)1-2-4(6(5)10)9(11)12/h1-2,10H
InChIKey
AVUSAMCYDUMVNY-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1O)Br)F
Isomeric Smiles
Oc1c(c(ccc1[N+](=O)[O-])F)Br
Calculated Properties
JChem
Acid pKa
4.153069
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2561145
LogD (pH = 7.4)
0.6125202
Log P
2.5211194
Molar Refractivity
43.2028
Polarizability
15.857232
Polar Surface Area
66.05
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
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Molecule Details
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References
Bioactivity
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