Molecule

ID:39398

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₁F₂NO₄
Molecular Mass
437.4353464
Exact Mass
437.1438646
Charge
0
InChI
InChI=1S/C25H21F2NO4/c26-22-10-9-15(12-23(22)27)11-16(13-24(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,16,21H,11,13-14H2,(H,28,31)(H,29,30)/t16-/m1/s1
InChIKey
JMBTVCKRMLBMJH-MRXNPFEDSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1ccc(c(c1)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(c(ccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F)F
Calculated Properties
JChem
Acid pKa
4.1242867
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6812854
LogD (pH = 7.4)
1.9883555
Log P
5.071871
Molar Refractivity
114.2532
Polarizability
44.755657
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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