Molecule
ID:121952
General Information
Molecular Formula
C₂₅H₁₈F₅N₃O₄
Molecular Mass
519.420136
Exact Mass
519.12174717
Charge
0
InChI
InChI=1S/C25H18F5N3O4/c1-36-24(34)17(10-12-11-31-16-5-3-2-4-15(12)16)33-25(35)32-13-6-8-14(9-7-13)37-23-21(29)19(27)18(26)20(28)22(23)30/h2-9,11,17,31H,10H2,1H3,(H2,32,33,35)/t17-/m1/s1
InChIKey
VAHLLASRRMDNCG-QGZVFWFLSA-N
Canonic Smiles
COC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1ccc(cc1)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)F)F)F)F)Oc1ccc(NC(=O)N[C@@H](C(=O)OC)Cc2c[nH]c3c2cccc3)cc1
Calculated Properties
JChem
Acid pKa
13.919501
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
5.262614
LogD (pH = 7.4)
5.2626133
Log P
5.262614
Molar Refractivity
122.8703
Polarizability
46.352932
Polar Surface Area
92.45
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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