Molecule

ID:96223

General Information
Structure
MolImage
Molecular Formula
C₂₇H₁₂F₂₄O₇S₂
Molecular Mass
968.4716568
Exact Mass
967.964122
Charge
0
InChI
InChI=1S/C27H12F24O7S2/c28-16(29)20(36,37)24(44,45)26(48,49)22(40,41)18(32,33)7-57-59(53,54)9-1-3-11-12-4-2-10(6-14(12)15(52)13(11)5-9)60(55,56)58-8-19(34,35)23(42,43)27(50,51)25(46,47)21(38,39)17(30)31/h1-6,16-17H,7-8H2
InChIKey
LZLLLWPZFVAGOB-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(COS(=O)(=O)c1ccc2c(c1)C(=O)c1c2ccc(c1)S(=O)(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
S(=O)(=O)(c1cc2c(cc1)c1ccc(cc1C2=O)S(=O)(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
19.485748
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
10.163412
LogD (pH = 7.4)
10.163412
Log P
10.163412
Molar Refractivity
141.7221
Polarizability
56.35181
Polar Surface Area
103.81
Rotatable Bonds
18
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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