Molecule

ID:39051

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀FNO₅
Molecular Mass
421.4177032
Exact Mass
421.13255097
Charge
0
InChI
InChI=1S/C24H20FNO5/c25-20-11-14(9-10-22(20)27)12-21(23(28)29)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,27H,12-13H2,(H,26,30)(H,28,29)
InChIKey
VNQUEERXNCSBHF-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1ccc(c(c1)F)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(c(cc(cc1)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F)O
Calculated Properties
JChem
Acid pKa
3.6511898
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.694311
LogD (pH = 7.4)
1.1765012
Log P
4.54078
Molar Refractivity
111.3934
Polarizability
43.85557
Polar Surface Area
95.86
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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