Molecule

ID:54083

General Information
Structure
Molecular Formula
C₁₅H₁₃F₃N₂O₂
Molecular Mass
310.2711296
Exact Mass
310.09291233
Charge
0
InChI
InChI=1S/C15H13F3N2O2/c1-20(2)13-8-11(15(16,17)18)7-12(19-13)9-3-5-10(6-4-9)14(21)22/h3-8H,1-2H3,(H,21,22)
InChIKey
CBEIZKWGLSBXSD-UHFFFAOYSA-N
Canonic Smiles
CN(c1cc(cc(n1)c1ccc(cc1)C(=O)O)C(F)(F)F)C
Isomeric Smiles
c1c(nc(cc1C(F)(F)F)c1ccc(cc1)C(=O)O)N(C)C
Calculated Properties
JChem
Acid pKa
3.6737573
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.197177
LogD (pH = 7.4)
0.8965345
Log P
2.328442
Molar Refractivity
76.6373
Polarizability
28.568485
Polar Surface Area
53.43
Rotatable Bonds
4
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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