Molecule

ID:79078

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃S
Molecular Mass
249.28564
Exact Mass
249.04596422
Charge
0
InChI
InChI=1S/C12H11NO3S/c1-10(14)12-8-5-9-13(12)17(15,16)11-6-3-2-4-7-11/h2-9H,1H3
InChIKey
HJDMXZKPGSYRAE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccn1S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(n1c(ccc1)C(=O)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.612789
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4601526
LogD (pH = 7.4)
1.4601526
Log P
1.4601526
Molar Refractivity
64.1174
Polarizability
25.505932
Polar Surface Area
56.14
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
No Data Available
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Molecule Details
References
Bioactivity
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