Molecule

ID:102475

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₅S
Molecular Mass
337.39076
Exact Mass
337.09839371
Charge
0
InChI
InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)
InChIKey
WJKJXKRHMUXQSL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)O.NCC(=O)OCc1ccccc1
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)O.NCC(=O)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.86190695
LogD (pH = 7.4)
0.55026126
Log P
0.7228916
Molar Refractivity
45.3851
Polarizability
18.136875
Polar Surface Area
52.32
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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