Molecule

ID:73052

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₃NO₇S
Molecular Mass
337.38922
Exact Mass
337.11952308
Charge
0
InChI
InChI=1S/C13H21NO3.H2O4S/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)
InChIKey
OVICLFZZVQVVFT-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.OCc1cc(ccc1O)C(CNC(C)(C)C)O
Isomeric Smiles
c1(ccc(c(c1)CO)O)C(CNC(C)(C)C)O.S(=O)(=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
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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