Molecule
ID:34568
General Information
Molecular Formula
C₁₈H₂₀BrFN₂O₂
Molecular Mass
395.2660032
Exact Mass
394.06921811
Charge
0
InChI
InChI=1S/C18H19FN2O2.BrH/c19-15-8-6-14(7-9-15)17(18(22)23)21-12-10-20(11-13-21)16-4-2-1-3-5-16;/h1-9,17H,10-13H2,(H,22,23);1H
InChIKey
ZZBMGSPUKMCIRM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)F)N1CCN(CC1)c1ccccc1.Br
Isomeric Smiles
N1(CCN(CC1)c1ccccc1)C(c1ccc(cc1)F)C(=O)O.Br
Calculated Properties
JChem
Acid pKa
1.5543699
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7838048
LogD (pH = 7.4)
0.7104554
Log P
0.7844362
Molar Refractivity
87.1956
Polarizability
33.07501
Polar Surface Area
43.78
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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