Molecule

ID:1545

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₀FN₃O₄
Molecular Mass
409.4103032
Exact Mass
409.14378436
Charge
0
InChI
InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1
InChIKey
RPGZQOOZHIEPJW-HNNXBMFYSA-N
Canonic Smiles
OC[C@H](CNc1cccc(c1)C1=C(C(=O)NC1=O)c1cn(c2c1cc(F)cc2)C)O
Isomeric Smiles
Cn1cc(c2c1ccc(F)c2)C1=C(C(=O)NC1=O)c1cc(ccc1)NC[C@H](O)CO
Calculated Properties
JChem
Acid pKa
9.469793
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
1.3109535
LogD (pH = 7.4)
1.3140278
Log P
1.3177538
Molar Refractivity
110.9038
Polarizability
42.26879
Polar Surface Area
103.59
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.16
LOG S
-3.95
Solubility (Water)
4.55e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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