Molecule

ID:106595

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₈F₂N₂O₅
Molecular Mass
428.3855264
Exact Mass
428.11837813
Charge
0
InChI
InChI=1S/C22H18F2N2O5/c1-30-20(28)11-18(19(27)12-31-21-14(23)6-4-7-15(21)24)26-22(29)17-10-9-13-5-2-3-8-16(13)25-17/h2-10,18H,11-12H2,1H3,(H,26,29)/t18-/m0/s1
InChIKey
FFJXIOAFEQHMKU-SFHVURJKSA-N
Canonic Smiles
COC(=O)C[C@@H](C(=O)COc1c(F)cccc1F)NC(=O)c1ccc2c(n1)cccc2
Isomeric Smiles
COC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)COc1c(F)cccc1F
Calculated Properties
JChem
Acid pKa
14.952004
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.2738254
LogD (pH = 7.4)
3.2738297
Log P
3.27383
Molar Refractivity
104.9114
Polarizability
41.35415
Polar Surface Area
94.59
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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