Molecule
ID:83337
General Information
Molecular Formula
C₁₆H₁₇NO₄S
Molecular Mass
319.37548
Exact Mass
319.08782903
Charge
0
InChI
InChI=1S/C16H17NO4S/c1-2-17-9-7-13(8-10-17)15(12-22(19,20)21)11-14-5-3-4-6-16(14)18/h3-11H,2,12H2,1H3,(H,19,20,21)
InChIKey
CUBKCSCNERXCTP-UHFFFAOYSA-N
Canonic Smiles
CC[n+]1ccc(cc1)/C(=C\c1ccccc1O)/CS(=O)(=O)[O-]
Isomeric Smiles
S(=O)(=O)(C/C(=C/c1c(cccc1)O)/c1cc[n+](cc1)CC)[O-]
Calculated Properties
JChem
Acid pKa
-1.2398088
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.242163
LogD (pH = 7.4)
-3.2476249
Log P
-2.065695
Molar Refractivity
85.5698
Polarizability
33.419987
Polar Surface Area
81.31
Rotatable Bonds
5
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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