Molecule

ID:31401

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₅S
Molecular Mass
245.25234
Exact Mass
245.03579346
Charge
0
InChI
InChI=1S/C9H11NO5S/c1-6-4-7(16(10,13)14)2-3-8(6)15-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)(H2,10,13,14)
InChIKey
QXENFHVCZIWQDJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1C)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1cc(c(OCC(=O)O)cc1)C)N
Calculated Properties
JChem
Acid pKa
2.83989
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.1930199
LogD (pH = 7.4)
-3.0780485
Log P
0.41301003
Molar Refractivity
55.8049
Polarizability
22.398655
Polar Surface Area
106.69
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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