Molecule

ID:35086

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₆S
Molecular Mass
285.27314
Exact Mass
285.03070808
Charge
0
InChI
InChI=1S/C11H11NO6S/c13-10-6-18-9-2-1-7(5-8(9)12-10)19(16,17)4-3-11(14)15/h1-2,5H,3-4,6H2,(H,12,13)(H,14,15)
InChIKey
SQBZLBMSIJFDRI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
Isomeric Smiles
S(=O)(=O)(c1cc2NC(=O)COc2cc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
2.9680617
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-3.0294874
LogD (pH = 7.4)
-4.016197
Log P
-0.5378923
Molar Refractivity
65.5297
Polarizability
25.549017
Polar Surface Area
109.77
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
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Molecule Details
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References
Bioactivity
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