Molecule

ID:100381

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrF₂NO
Molecular Mass
250.0401464
Exact Mass
248.96008226
Charge
0
InChI
InChI=1S/C8H6BrF2NO/c1-4(13)12-5-2-6(10)8(9)7(11)3-5/h2-3H,1H3,(H,12,13)
InChIKey
BMAYBWUHRDSJOJ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(F)c(c(c1)F)Br
Isomeric Smiles
N(c1cc(c(c(c1)F)Br)F)C(=O)C
Calculated Properties
JChem
Acid pKa
13.340051
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2651126
LogD (pH = 7.4)
2.2651122
Log P
2.2651126
Molar Refractivity
48.9766
Polarizability
17.805725
Polar Surface Area
29.1
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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