Molecule

ID:13289

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄S
Molecular Mass
265.28504
Exact Mass
265.04087884
Charge
0
InChI
InChI=1S/C12H11NO4S/c14-11(15)6-8-18(16,17)10-5-1-3-9-4-2-7-13-12(9)10/h1-5,7H,6,8H2,(H,14,15)
InChIKey
ZUYFSGCCMSGAGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1cccc2c1nccc2
Isomeric Smiles
c1cc(c2c(c1)cccn2)S(=O)(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5697668
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0865116
LogD (pH = 7.4)
-2.5150933
Log P
0.8383943
Molar Refractivity
64.6839
Polarizability
27.135075
Polar Surface Area
84.33
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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