Molecule

ID:57272

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrFNO
Molecular Mass
232.0496832
Exact Mass
230.96950407
Charge
0
InChI
InChI=1S/C8H7BrFNO/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5H2,(H,11,12)
InChIKey
JXUWYCOGYOQUST-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)F
Isomeric Smiles
C(=O)(Nc1ccc(F)cc1)CBr
Calculated Properties
JChem
Acid pKa
13.902644
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.076497
LogD (pH = 7.4)
2.076497
Log P
2.076497
Molar Refractivity
48.8741
Polarizability
17.806364
Polar Surface Area
29.1
Rotatable Bonds
2
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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