Molecule

ID:102004

General Information
Structure
Molecular Formula
C₂₄H₁₇F₃O₄S
Molecular Mass
458.4495896
Exact Mass
458.07996468
Charge
0
InChI
InChI=1S/C23H17O.CHF3O3S/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;2-1(3,4)8(5,6)7/h1-17H;(H,5,6,7)/q+1;/p-1
InChIKey
YLZGGQOWTSBLMX-UHFFFAOYSA-M
Canonic Smiles
c1ccc(cc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(C(F)(F)F)[O-].[o+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
6.7099
LogD (pH = 7.4)
6.7099
Log P
6.7099
Molar Refractivity
116.9394
Polarizability
42.19033
Polar Surface Area
13.14
Rotatable Bonds
4
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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