Molecule

ID:74645

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃S
Molecular Mass
263.31222
Exact Mass
263.06161428
Charge
0
InChI
InChI=1S/C13H13NO3S/c1-10-5-7-12(8-6-10)18(16,17)14-9-3-4-13(14)11(2)15/h3-9H,1-2H3
InChIKey
MYLYBCZMJRPTEU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)n1cccc1C(=O)C
Isomeric Smiles
n1(cccc1C(=O)C)S(=O)(=O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
16.30279
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.973574
LogD (pH = 7.4)
1.973574
Log P
1.973574
Molar Refractivity
69.1586
Polarizability
27.266922
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
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Molecule Details
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References
Bioactivity
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