Molecule

ID:93036

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂F₁₇NO₄S
Molecular Mass
625.2979344
Exact Mass
625.02155861
Charge
0
InChI
InChI=1S/C15H12F17NO4S/c1-3-7(34)37-6-5-33(4-2)38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h3H,1,4-6H2,2H3
InChIKey
ZAZJGBCGMUKZEL-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
Isomeric Smiles
S(=O)(=O)(C(C(C(F)(C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)F)(F)F)(F)F)N(CCOC(=O)C=C)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.3997617
LogD (pH = 7.4)
6.3997617
Log P
6.3997617
Molar Refractivity
87.1478
Polarizability
33.669113
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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