Molecule

ID:100635

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₃F₂NO
Molecular Mass
333.3308264
Exact Mass
333.09652048
Charge
0
InChI
InChI=1S/C21H13F2NO/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
NSLYLZYECDXPAV-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccc(cc1)F)c1ccc(cc1)C(=O)c1ccc(cc1)F
Isomeric Smiles
O=C(c1ccc(cc1)C(c1ccc(cc1)F)C#N)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
12.584933
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.09049
LogD (pH = 7.4)
5.0904875
Log P
5.0904903
Molar Refractivity
92.0227
Polarizability
34.392147
Polar Surface Area
40.86
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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