Molecule

ID:99924

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrFNO
Molecular Mass
274.1294232
Exact Mass
273.01645426
Charge
0
InChI
InChI=1S/C11H13BrFNO/c1-7(2)6-14-11(15)9-5-8(13)3-4-10(9)12/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKey
FDHFKYPOGPADGG-UHFFFAOYSA-N
Canonic Smiles
CC(CNC(=O)c1cc(F)ccc1Br)C
Isomeric Smiles
N(C(=O)c1c(ccc(c1)F)Br)CC(C)C
Calculated Properties
JChem
Acid pKa
13.025752
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2033195
LogD (pH = 7.4)
3.203319
Log P
3.20332
Molar Refractivity
61.6165
Polarizability
23.10543
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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