Molecule

ID:4936

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂F₂O₅S
Molecular Mass
294.2717864
Exact Mass
294.03735092
Charge
0
InChI
InChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1
InChIKey
OBQLOVWIRUXBAW-SECBINFHSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)[C@@H](C(F)F)CC(=O)O
Isomeric Smiles
COc1ccc(cc1)S(=O)(=O)[C@@H](C(F)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4558225
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8327431
LogD (pH = 7.4)
-2.1867542
Log P
1.2013603
Molar Refractivity
61.1666
Polarizability
24.630293
Polar Surface Area
80.67
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.6
LOG S
-2.3
Solubility (Water)
1.47e+00 g/l
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
References
Bioactivity
Navigation