Molecule

ID:83339

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₅S
Molecular Mass
349.40146
Exact Mass
349.09839371
Charge
0
InChI
InChI=1S/C17H19NO5S/c1-23-17-4-2-14(3-5-17)12-16(13-24(20,21)22)15-6-8-18(9-7-15)10-11-19/h2-9,12,19H,10-11,13H2,1H3
InChIKey
YVPVVUHDWWBLJG-UHFFFAOYSA-N
Canonic Smiles
OCC[n+]1ccc(cc1)/C(=C\c1ccc(cc1)OC)/CS(=O)(=O)[O-]
Isomeric Smiles
S(=O)(=O)(C/C(=C/c1ccc(cc1)OC)/c1cc[n+](cc1)CCO)[O-]
Calculated Properties
JChem
Acid pKa
-1.3907061
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-4.143109
LogD (pH = 7.4)
-4.14311
Log P
-3.953551
Molar Refractivity
91.5958
Polarizability
35.96581
Polar Surface Area
90.54
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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