Molecule

ID:99906

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrFNO₂
Molecular Mass
262.0756632
Exact Mass
260.98006875
Charge
0
InChI
InChI=1S/C9H9BrFNO2/c10-8-2-1-6(11)5-7(8)9(14)12-3-4-13/h1-2,5,13H,3-4H2,(H,12,14)
InChIKey
JWEKNEISRBEANX-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1cc(F)ccc1Br
Isomeric Smiles
O=C(c1c(ccc(c1)F)Br)NCCO
Calculated Properties
JChem
Acid pKa
12.99654
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2689147
LogD (pH = 7.4)
1.2689137
Log P
1.2689147
Molar Refractivity
54.1646
Polarizability
20.227375
Polar Surface Area
49.33
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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