Molecule
ID:94055
General Information
Molecular Formula
C₁₂H₁₈F₁₂N₃O₆P₃
Molecular Mass
621.1899414
Exact Mass
621.02168384
Charge
0
InChI
InChI=1S/C12H18F12N3O6P3/c13-7(14)1-28-34(29-2-8(15)16)25-35(30-3-9(17)18,31-4-10(19)20)27-36(26-34,32-5-11(21)22)33-6-12(23)24/h7-12H,1-6H2
InChIKey
ZENPVEFDWIHAJJ-UHFFFAOYSA-N
Canonic Smiles
FC(COP1(=NP(=NP(=N1)(OCC(F)F)OCC(F)F)(OCC(F)F)OCC(F)F)OCC(F)F)F
Isomeric Smiles
N1=P(N=P(N=P1(OCC(F)F)OCC(F)F)(OCC(F)F)OCC(F)F)(OCC(F)F)OCC(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.644102
LogD (pH = 7.4)
2.644104
Log P
2.644104
Molar Refractivity
100.332
Polarizability
37.78356
Polar Surface Area
92.46
Rotatable Bonds
18
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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