Molecule

ID:62268

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆F₄N₂O₃
Molecular Mass
336.2820528
Exact Mass
336.10970526
Charge
0
InChI
InChI=1S/C12H15FN2O.C2HF3O2/c13-11-3-1-9(2-4-11)5-6-15-12(16)10-7-14-8-10;3-2(4,5)1(6)7/h1-4,10,14H,5-8H2,(H,15,16);(H,6,7)
InChIKey
YBBZYLVQLFWZDM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.O=C(C1CNC1)NCCc1ccc(cc1)F
Isomeric Smiles
C(=O)(C1CNC1)NCCc1ccc(F)cc1.O=C(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.887742
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.2795947
LogD (pH = 7.4)
-1.100953
Log P
0.87547946
Molar Refractivity
59.8682
Polarizability
23.048662
Polar Surface Area
41.13
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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