Molecule

ID:62515

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₅S
Molecular Mass
297.3269
Exact Mass
297.06709359
Charge
0
InChI
InChI=1S/C13H15NO5S/c1-19-13(16)8-12(15)10-3-4-11-9(7-10)5-6-14(11)20(2,17)18/h3-4,7H,5-6,8H2,1-2H3
InChIKey
MGUGGAHECGBPPH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1ccc2c(c1)CCN2S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1c2c(cc(C(=O)CC(=O)OC)cc2)CC1)C
Calculated Properties
JChem
Acid pKa
11.014739
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.20571826
LogD (pH = 7.4)
0.20561422
Log P
0.20571959
Molar Refractivity
72.4635
Polarizability
28.704763
Polar Surface Area
80.75
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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