Molecule

ID:93253

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄F₁₇NO₄S
Molecular Mass
639.3245144
Exact Mass
639.03720867
Charge
0
InChI
InChI=1S/C16H14F17NO4S/c1-4-34(5-6-38-8(35)7(2)3)39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h2,4-6H2,1,3H3
InChIKey
DBCGADAHIXJHCE-UHFFFAOYSA-N
Canonic Smiles
CCN(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)CCOC(=O)C(=C)C
Isomeric Smiles
S(=O)(=O)(C(C(C(F)(F)C(F)(F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N(CCOC(=O)C(=C)C)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.7953124
LogD (pH = 7.4)
6.7953124
Log P
6.7953124
Molar Refractivity
91.5049
Polarizability
35.338478
Polar Surface Area
63.68
Rotatable Bonds
14
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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