Molecule
ID:8844
General Information
Molecular Formula
C₁₀H₅F₁₀IO₃S
Molecular Mass
522.098402
Exact Mass
521.88444522
Charge
0
InChI
InChI=1S/C9H5F7I.CHF3O3S/c10-7(11,8(12,13)14)9(15,16)17-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
InChIKey
YBVOPUOUKFHORP-UHFFFAOYSA-M
Canonic Smiles
FC(C(C(F)(F)F)(F)F)([I+]c1ccccc1)F.FC(S(=O)(=O)[O-])(F)F
Isomeric Smiles
c1cccc(c1)[I+]C(C(C(F)(F)F)(F)F)(F)F.[O-]S(=O)(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
5.335867
LogD (pH = 7.4)
5.335867
Log P
5.335867
Molar Refractivity
55.8532
Polarizability
23.41303
Polar Surface Area
0.0
Rotatable Bonds
5
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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