Molecule

ID:104606

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₄N₂O₁₀S
Molecular Mass
576.69996
Exact Mass
576.27166662
Charge
0
InChI
InChI=1S/2C13H21NO3.H2O4S/c2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h2*4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)
InChIKey
BNPSSFBOAGDEEL-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.OCc1cc(ccc1O)C(CNC(C)(C)C)O.OCc1cc(ccc1O)C(CNC(C)(C)C)O
Isomeric Smiles
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
10.121162
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.306487
LogD (pH = 7.4)
-1.3223417
Log P
0.34441614
Molar Refractivity
67.8709
Polarizability
26.575071
Polar Surface Area
72.72
Rotatable Bonds
10
Lipinski's Rule of Five
false
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
References
Bioactivity
Navigation