Molecule

ID:40488

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅F₃N₂O₃
Molecular Mass
352.3078096
Exact Mass
352.10347701
Charge
0
InChI
InChI=1S/C17H15F3N2O3/c1-2-25-15(23)10-14-13(7-4-8-21-14)16(24)22-12-6-3-5-11(9-12)17(18,19)20/h3-9H,2,10H2,1H3,(H,22,24)
InChIKey
QAQMFPSVVOFUNB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1ncccc1C(=O)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
C(=O)(c1c(CC(=O)OCC)nccc1)Nc1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.767241
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.250926
LogD (pH = 7.4)
3.2514217
Log P
3.2516074
Molar Refractivity
85.8616
Polarizability
31.334448
Polar Surface Area
68.29
Rotatable Bonds
7
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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