Molecule
ID:7693
General Information
Molecular Formula
C₁₄H₁₀F₁₂O₃S
Molecular Mass
486.2732384
Exact Mass
486.01590382
Charge
0
InChI
InChI=1S/C14H10F12O3S/c1-7-2-4-8(5-3-7)30(27,28)29-6-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h2-5,9H,6H2,1H3
InChIKey
OXJVZWUUXGCJLH-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
c1c(ccc(c1)S(=O)(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
Calculated Properties
JChem
Acid pKa
19.78678
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.015084
LogD (pH = 7.4)
6.015084
Log P
6.015084
Molar Refractivity
74.1044
Polarizability
28.88513
Polar Surface Area
43.37
Rotatable Bonds
9
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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