Molecule

ID:39619

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₅S
Molecular Mass
321.3483
Exact Mass
321.06709359
Charge
0
InChI
InChI=1S/C15H15NO5S/c1-21-12-7-9-13(10-8-12)22(19,20)16-14(15(17)18)11-5-3-2-4-6-11/h2-10,14,16H,1H3,(H,17,18)
InChIKey
AFNBBRUKSKERPY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)NC(c1ccccc1)C(=O)O
Isomeric Smiles
S(=O)(=O)(NC(C(=O)O)c1ccccc1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
2.8532426
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.5345813
LogD (pH = 7.4)
-1.4302938
Log P
2.059694
Molar Refractivity
80.0183
Polarizability
31.95434
Polar Surface Area
92.7
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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