Molecule

ID:16188

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇BrFNO₃
Molecular Mass
394.2348832
Exact Mass
393.03758363
Charge
0
InChI
InChI=1S/C18H17BrFNO3/c19-14-10-12(18(22)21-16-6-2-1-5-15(16)20)7-8-17(14)24-11-13-4-3-9-23-13/h1-2,5-8,10,13H,3-4,9,11H2,(H,21,22)
InChIKey
VBBPCKTZIFOAMU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)Br)OCC1CCCO1)Nc1ccccc1F
Isomeric Smiles
C(=O)(Nc1c(F)cccc1)c1cc(c(OCC2OCCC2)cc1)Br
Calculated Properties
JChem
Acid pKa
10.032696
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.2374907
LogD (pH = 7.4)
4.2365427
Log P
4.237503
Molar Refractivity
94.1486
Polarizability
35.320015
Polar Surface Area
47.56
Rotatable Bonds
5
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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