Molecule

ID:10120

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄S
Molecular Mass
253.27434
Exact Mass
253.04087884
Charge
0
InChI
InChI=1S/C11H11NO4S/c1-16-11(13)10-6-7-5-8(17(2,14)15)3-4-9(7)12-10/h3-6,12H,1-2H3
InChIKey
NVOKZHQKGPZQFP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)ccc(c2)S(=O)(=O)C
Isomeric Smiles
c12c(cc([nH]1)C(=O)OC)cc(cc2)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
10.251775
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8357877
LogD (pH = 7.4)
0.8352588
Log P
0.83579445
Molar Refractivity
63.0509
Polarizability
25.955997
Polar Surface Area
76.23
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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