Molecule

ID:74646

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃S
Molecular Mass
263.31222
Exact Mass
263.06161428
Charge
0
InChI
InChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(9-14)11(2)15/h3-9H,1-2H3
InChIKey
NDOSNRLQNYYVKV-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)n1ccc(c1)C(=O)C
Isomeric Smiles
n1(cc(cc1)C(=O)C)S(=O)(=O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
15.757403
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.053573
LogD (pH = 7.4)
2.053573
Log P
2.053573
Molar Refractivity
69.2811
Polarizability
27.26644
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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