Molecule

ID:172

General Information
Structure
Loading...
Molecular Formula
C₂₆H₃₅F₃O₆
Molecular Mass
500.5477096
Exact Mass
500.2385735
Charge
0
InChI
InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1
InChIKey
MKPLKVHSHYCHOC-AHTXBMBWSA-N
Canonic Smiles
CC(OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](COc1cccc(c1)C(F)(F)F)O)O)C
Isomeric Smiles
FC(F)(F)c1cc(OC[C@H](O)/C=C/[C@@H]2[C@H]([C@@H](O)C[C@H]2O)C/C=C\CCCC(=O)OC(C)C)ccc1
Calculated Properties
JChem
Acid pKa
13.948069
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.839193
LogD (pH = 7.4)
3.839193
Log P
3.839193
Molar Refractivity
127.8575
Polarizability
48.49126
Polar Surface Area
96.22
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.02
LOG S
-4.82
Solubility (Water)
7.59e-03 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...