Molecule

ID:132715

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₈FN₃O₉
Molecular Mass
545.5136232
Exact Mass
545.18095771
Charge
0
InChI
InChI=1S/C22H22FN3O3.C4H6O6/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;5-1(3(7)8)2(6)4(9)10/h1-8,16H,9-14H2,(H,24,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKey
KMTLTEVOQLMYRS-LREBCSMRSA-N
Canonic Smiles
OC(=O)[C@@H]([C@H](C(=O)O)O)O.Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)cccc2
Isomeric Smiles
c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCN1CCC(CC1)C(=O)c1ccc(cc1)F.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
11.424021
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8247793
LogD (pH = 7.4)
3.361728
Log P
3.6093197
Molar Refractivity
109.1073
Polarizability
40.334778
Polar Surface Area
69.72
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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