Molecule

ID:44561

General Information
Structure
Molecular Formula
C₁₅H₁₂F₃NO
Molecular Mass
279.2570896
Exact Mass
279.08709867
Charge
0
InChI
InChI=1S/C15H12F3NO/c16-15(17,18)12-7-4-8-13(9-12)19-10-14(20)11-5-2-1-3-6-11/h1-9,19H,10H2
InChIKey
HKNTZOUVRDYQAI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)CNc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cc(cc(c1)NCC(=O)c1ccccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
16.49022
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5558589
LogD (pH = 7.4)
3.5560918
Log P
3.556095
Molar Refractivity
72.1272
Polarizability
25.817299
Polar Surface Area
29.1
Rotatable Bonds
5
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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