Molecule

ID:44507

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₆S
Molecular Mass
330.35682
Exact Mass
330.08855731
Charge
0
InChI
InChI=1S/C13H18N2O6S/c1-13(2,3)21-12(17)15-22(18,19)14-10-7-5-9(6-8-10)11(16)20-4/h5-8,14H,1-4H3,(H,15,17)
InChIKey
GAAIGTICXDLQRM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)NS(=O)(=O)NC(=O)OC(C)(C)C
Isomeric Smiles
S(=O)(=O)(NC(=O)OC(C)(C)C)Nc1ccc(C(=O)OC)cc1
Calculated Properties
JChem
Acid pKa
2.732088
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6184321
LogD (pH = 7.4)
0.6127946
Log P
1.5556667
Molar Refractivity
78.5363
Polarizability
31.315397
Polar Surface Area
110.8
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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