Molecule

ID:35732

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrFNO
Molecular Mass
260.1028432
Exact Mass
259.0008042
Charge
0
InChI
InChI=1S/C10H11BrFNO/c1-7(11)10(14)13-6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
InChIKey
OYWCZIUJNYVIMV-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)NCc1ccc(cc1)F)Br
Isomeric Smiles
C(=O)(NCc1ccc(F)cc1)C(Br)C
Calculated Properties
JChem
Acid pKa
12.126217
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.352166
LogD (pH = 7.4)
2.3521588
Log P
2.3521662
Molar Refractivity
56.4222
Polarizability
21.407938
Polar Surface Area
29.1
Rotatable Bonds
3
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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