Molecule
ID:96200
General Information
Molecular Formula
C₁₈H₁₃F₂NO₂
Molecular Mass
313.2981264
Exact Mass
313.0914351
Charge
0
InChI
InChI=1S/C18H13F2NO2/c19-14-7-12(8-15(20)9-14)10-21-11-13(5-6-18(22)23)16-3-1-2-4-17(16)21/h1-9,11H,10H2,(H,22,23)
InChIKey
FMNWUSCUVBOPPC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1cn(c2c1cccc2)Cc1cc(F)cc(c1)F
Isomeric Smiles
n1(cc(c2c1cccc2)/C=C/C(=O)O)Cc1cc(cc(c1)F)F
Calculated Properties
JChem
Acid pKa
4.313904
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2568605
LogD (pH = 7.4)
1.5155745
Log P
4.4684014
Molar Refractivity
84.0885
Polarizability
32.06154
Polar Surface Area
42.23
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
No Data Available
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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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