Molecule

ID:42901

General Information
Structure
Molecular Formula
C₁₁H₁₁NO₃S
Molecular Mass
237.27494
Exact Mass
237.04596422
Charge
0
InChI
InChI=1S/C11H11NO3S/c1-16(14,15)7-11(13)9-6-12-10-5-3-2-4-8(9)10/h2-6,12H,7H2,1H3
InChIKey
USMMRSLOWZEGTL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c[nH]c2c1cccc2)CS(=O)(=O)C
Isomeric Smiles
c1(c[nH]c2c1cccc2)C(=O)CS(=O)(=O)C
Calculated Properties
JChem
Acid pKa
11.0224085
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.48657897
LogD (pH = 7.4)
0.48647684
Log P
0.48658025
Molar Refractivity
61.2722
Polarizability
25.284616
Polar Surface Area
67.0
Rotatable Bonds
3
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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