Molecule

ID:30490

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrFNO
Molecular Mass
290.1718832
Exact Mass
289.04775439
Charge
0
InChI
InChI=1S/C12H16FNO.BrH/c13-12-6-2-1-4-10(12)8-14-9-11-5-3-7-15-11;/h1-2,4,6,11,14H,3,5,7-9H2;1H
InChIKey
AWVGSVDDKPESRR-UHFFFAOYSA-N
Canonic Smiles
Fc1ccccc1CNCC1CCCO1.Br
Isomeric Smiles
c1(c(F)cccc1)CNCC1OCCC1.Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.76671565
LogD (pH = 7.4)
0.87814087
Log P
2.0928855
Molar Refractivity
57.7771
Polarizability
22.515436
Polar Surface Area
21.26
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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