Molecule

ID:28599

General Information
Structure
Molecular Formula
C₁₅H₁₅NO₅S
Molecular Mass
321.3483
Exact Mass
321.06709359
Charge
0
InChI
InChI=1S/C15H15NO5S/c1-22(19,20)16(11-15(17)18)13-9-5-6-10-14(13)21-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18)
InChIKey
BVVWZFYOVHDXHV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(S(=O)(=O)C)c1ccccc1Oc1ccccc1
Isomeric Smiles
S(=O)(=O)(N(c1c(Oc2ccccc2)cccc1)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.1813564
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7464548
LogD (pH = 7.4)
-1.9003333
Log P
1.5483315
Molar Refractivity
79.9633
Polarizability
32.044544
Polar Surface Area
83.91
Rotatable Bonds
5
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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