Molecule

ID:35001

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₅S
Molecular Mass
321.3483
Exact Mass
321.06709359
Charge
0
InChI
InChI=1S/C15H15NO5S/c1-21-13-6-8-14(9-7-13)22(19,20)16-10-11-2-4-12(5-3-11)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKey
GCRRVEIEYIYHOR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
Isomeric Smiles
S(=O)(=O)(NCc1ccc(C(=O)O)cc1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
4.0651226
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.58026534
LogD (pH = 7.4)
-1.0935488
Log P
2.0273373
Molar Refractivity
81.4446
Polarizability
31.927055
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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