Molecule

ID:118483

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrFNO₃
Molecular Mass
302.0964632
Exact Mass
300.97498337
Charge
0
InChI
InChI=1S/C11H9BrFNO3/c12-7-1-2-9(8(13)4-7)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)
InChIKey
XOCQMDMNCXKMOT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)c1ccc(cc1F)Br
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1c(cc(cc1)Br)F
Calculated Properties
JChem
Acid pKa
3.1164029
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7632768
LogD (pH = 7.4)
-1.8668976
Log P
1.5921317
Molar Refractivity
60.8573
Polarizability
23.34765
Polar Surface Area
57.61
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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