Molecule
ID:97480
General Information
Molecular Formula
C₂₁H₁₃BrFNO
Molecular Mass
394.2364232
Exact Mass
393.01645426
Charge
0
InChI
InChI=1S/C21H13BrFNO/c22-18-9-5-15(6-10-18)20(13-24)14-1-3-16(4-2-14)21(25)17-7-11-19(23)12-8-17/h1-12,20H
InChIKey
QTSIFHDNKNOOTD-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccc(cc1)Br)c1ccc(cc1)C(=O)c1ccc(cc1)F
Isomeric Smiles
O=C(c1ccc(cc1)F)c1ccc(cc1)C(c1ccc(cc1)Br)C#N
Calculated Properties
JChem
Acid pKa
12.718861
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.716541
LogD (pH = 7.4)
5.716539
Log P
5.716541
Molar Refractivity
99.4291
Polarizability
37.45526
Polar Surface Area
40.86
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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