Molecule

ID:93090

General Information
Structure
Molecular Formula
C₂₄H₁₈F₃₆N₃O₆P₃
Molecular Mass
1221.2800182
Exact Mass
1220.98336112
Charge
0
InChI
InChI=1S/C24H18F36N3O6P3/c25-7(26)19(49,50)13(37,38)1-64-70(65-2-14(39,40)20(51,52)8(27)28)61-71(66-3-15(41,42)21(53,54)9(29)30,67-4-16(43,44)22(55,56)10(31)32)63-72(62-70,68-5-17(45,46)23(57,58)11(33)34)69-6-18(47,48)24(59,60)12(35)36/h7-12H,1-6H2
InChIKey
OCYVNAZWWWLIMH-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(COP1(=NP(=NP(=N1)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
P1(=NP(=NP(=N1)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
19.15421
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
11.051816
LogD (pH = 7.4)
11.051817
Log P
11.051817
Molar Refractivity
156.348
Polarizability
60.162777
Polar Surface Area
92.46
Rotatable Bonds
30
Lipinski's Rule of Five
false
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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