Molecule

ID:106286

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₁F₃N₂O₅S
Molecular Mass
494.4834496
Exact Mass
494.11232744
Charge
0
InChI
InChI=1S/C23H21F3N2O5S/c1-34-10-9-18(28-22(31)32-13-14-5-3-2-4-6-14)21(30)27-15-7-8-16-17(23(24,25)26)12-20(29)33-19(16)11-15/h2-8,11-12,18H,9-10,13H2,1H3,(H,27,30)(H,28,31)/t18-/m0/s1
InChIKey
HMFJFFZWRHEGOP-SFHVURJKSA-N
Canonic Smiles
CSCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)OCc1ccccc1
Isomeric Smiles
CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.3902
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.143565
LogD (pH = 7.4)
4.1435614
Log P
4.143565
Molar Refractivity
122.2484
Polarizability
45.507244
Polar Surface Area
93.73
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation