Molecule

ID:42564

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₅S
Molecular Mass
299.34278
Exact Mass
299.08274365
Charge
0
InChI
InChI=1S/C13H17NO5S/c1-9-3-5-11(6-4-9)20(17,18)14-8-10(15)7-12(14)13(16)19-2/h3-6,10,12,15H,7-8H2,1-2H3
InChIKey
XUMMBVXGIOJOPC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CC(CN1S(=O)(=O)c1ccc(cc1)C)O
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)OC)CC(C1)O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
14.761128
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6339836
LogD (pH = 7.4)
0.6339836
Log P
0.6339836
Molar Refractivity
72.5084
Polarizability
29.164593
Polar Surface Area
83.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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