Molecule

ID:96273

General Information
Structure
MolImage
Molecular Formula
C₃₉H₂₂F₁₀N₄O₄
Molecular Mass
800.600412
Exact Mass
800.1481374
Charge
0
InChI
InChI=1S/C39H22F10N4O4/c40-26-28(42)32(46)36(33(47)29(26)43)56-24-5-1-3-22(16-24)52-38(54)50-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)51-39(55)53-23-4-2-6-25(17-23)57-37-34(48)30(44)27(41)31(45)35(37)49/h1-14,16-17H,15H2,(H2,50,52,54)(H2,51,53,55)
InChIKey
ZYSRVTFBIPNQJS-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
O(c1c(c(c(c(c1F)F)F)F)F)c1cc(ccc1)NC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Nc1cc(ccc1)Oc1c(c(c(c(c1F)F)F)F)F
Calculated Properties
JChem
Acid pKa
11.100658
H Acceptors
2
H Donor
4
LogD (pH = 5.5)
10.783451
LogD (pH = 7.4)
10.78337
Log P
10.783452
Molar Refractivity
190.4304
Polarizability
67.238686
Polar Surface Area
100.72
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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