Molecule

ID:39391

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂FNO₄
Molecular Mass
419.4448832
Exact Mass
419.15328641
Charge
0
InChI
InChI=1S/C25H22FNO4/c26-23-12-6-1-7-16(23)13-17(14-24(28)29)27-25(30)31-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,27,30)(H,28,29)/t17-/m1/s1
InChIKey
QGZZXPYYCHIOHR-QGZVFWFLSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1ccccc1F)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cccc(c1F)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.254082
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6615274
LogD (pH = 7.4)
1.9332292
Log P
4.9291687
Molar Refractivity
114.0368
Polarizability
45.07946
Polar Surface Area
75.63
Rotatable Bonds
8
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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