Molecule

ID:22416

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄S
Molecular Mass
265.28504
Exact Mass
265.04087884
Charge
0
InChI
InChI=1S/C12H11NO4S/c1-9-2-4-11(5-3-9)18(16,17)13-7-6-10(8-13)12(14)15/h2-8H,1H3,(H,14,15)
InChIKey
UYHPMGMXSFLPOF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)n1ccc(c1)C(=O)O
Isomeric Smiles
n1(ccc(c1)C(=O)O)S(=O)(=O)c1ccc(C)cc1
Calculated Properties
JChem
Acid pKa
3.5430815
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.20328817
LogD (pH = 7.4)
-1.2085581
Log P
2.1535082
Molar Refractivity
66.1345
Polarizability
25.905254
Polar Surface Area
76.37
Rotatable Bonds
2
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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