Molecule

ID:35708

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrFNO
Molecular Mass
274.1294232
Exact Mass
273.01645426
Charge
0
InChI
InChI=1S/C11H13BrFNO/c1-2-10(12)11(15)14-7-8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H,14,15)
InChIKey
XIYNKXFUIQOADN-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)NCc1ccc(cc1)F)Br
Isomeric Smiles
C(=O)(NCc1ccc(F)cc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
12.249985
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8746884
LogD (pH = 7.4)
2.8746831
Log P
2.8746884
Molar Refractivity
60.9462
Polarizability
23.213066
Polar Surface Area
29.1
Rotatable Bonds
4
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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