Molecule

ID:30486

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrFNO
Molecular Mass
286.1401232
Exact Mass
285.01645426
Charge
0
InChI
InChI=1S/C12H12FNO.BrH/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12;/h1-7,14H,8-9H2;1H
InChIKey
MOOTYDGWAKZFCT-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)CNCc1ccco1.Br
Isomeric Smiles
c1(occc1)CNCc1cc(F)ccc1.Br
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.36625496
LogD (pH = 7.4)
2.0338767
Log P
2.4590163
Molar Refractivity
56.5259
Polarizability
21.642181
Polar Surface Area
25.17
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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