Molecule
ID:83338
General Information
Molecular Formula
C₁₆H₁₇NO₄S
Molecular Mass
319.37548
Exact Mass
319.08782903
Charge
0
InChI
InChI=1S/C16H17NO4S/c18-11-10-17-8-6-15(7-9-17)16(13-22(19,20)21)12-14-4-2-1-3-5-14/h1-9,12,18H,10-11,13H2
InChIKey
HFBARPFDICHIIW-UHFFFAOYSA-N
Canonic Smiles
OCC[n+]1ccc(cc1)/C(=C\c1ccccc1)/CS(=O)(=O)[O-]
Isomeric Smiles
S(=O)(=O)(C/C(=C/c1ccccc1)/c1cc[n+](cc1)CCO)[O-]
Calculated Properties
JChem
Acid pKa
-1.1998113
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.9854374
LogD (pH = 7.4)
-3.9854386
Log P
-3.7225406
Molar Refractivity
85.1326
Polarizability
33.4326
Polar Surface Area
81.31
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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