Molecule

ID:136822

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀O₅S
Molecular Mass
336.4027
Exact Mass
336.10314474
Charge
0
InChI
InChI=1S/C17H20O5S/c1-14-7-9-17(10-8-14)23(19,20)22-13-16(18)12-21-11-15-5-3-2-4-6-15/h2-10,16,18H,11-13H2,1H3
InChIKey
HBMUWOSOGHUWSS-UHFFFAOYSA-N
Canonic Smiles
OC(COS(=O)(=O)c1ccc(cc1)C)COCc1ccccc1
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)OCC(COCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
13.6128025
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0926974
LogD (pH = 7.4)
3.0926971
Log P
3.0926974
Molar Refractivity
87.8226
Polarizability
35.198048
Polar Surface Area
72.83
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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