Molecule
ID:93220
General Information
Molecular Formula
C₁₂H₁₀F₁₇NO₃S
Molecular Mass
571.2505544
Exact Mass
571.01099393
Charge
0
InChI
InChI=1S/C12H10F17NO3S/c1-2-30(3-4-31)34(32,33)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h31H,2-4H2,1H3
InChIKey
HUFHNYZNTFSKCT-UHFFFAOYSA-N
Canonic Smiles
OCCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC
Isomeric Smiles
S(=O)(=O)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)F)F)F)F)N(CCO)CC
Calculated Properties
JChem
Acid pKa
15.542736
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.96901
LogD (pH = 7.4)
4.96901
Log P
4.96901
Molar Refractivity
73.3486
Polarizability
28.613543
Polar Surface Area
57.61
Rotatable Bonds
11
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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