Molecule

ID:12461

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₆S
Molecular Mass
299.29972
Exact Mass
299.04635814
Charge
0
InChI
InChI=1S/C12H13NO6S/c1-13(2)20(17,18)7-3-4-8-9(5-7)10(6-11(14)15)19-12(8)16/h3-5,10H,6H2,1-2H3,(H,14,15)
InChIKey
YGCQLOWUVYDHLW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1OC(=O)c2c1cc(cc2)S(=O)(=O)N(C)C
Isomeric Smiles
c1(cc2c(cc1)C(=O)OC2CC(=O)O)S(=O)(=O)N(C)C
Calculated Properties
JChem
Acid pKa
3.1093173
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0058928
LogD (pH = 7.4)
-3.1039867
Log P
0.3560961
Molar Refractivity
69.0434
Polarizability
27.357044
Polar Surface Area
100.98
Rotatable Bonds
3
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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