Molecule

ID:10153

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃S
Molecular Mass
213.25354
Exact Mass
213.04596422
Charge
0
InChI
InChI=1S/C9H11NO3S/c1-7-4-3-5-8(10-7)9(11)6-14(2,12)13/h3-5H,6H2,1-2H3
InChIKey
RIIUSEYOSRDNLM-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(n1)C(=O)CS(=O)(=O)C
Isomeric Smiles
c1c(nc(cc1)C(=O)CS(=O)(=O)C)C
Calculated Properties
JChem
Acid pKa
4.0186877
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.8918033
LogD (pH = 7.4)
-3.084564
Log P
-0.7376272
Molar Refractivity
52.2483
Polarizability
20.999552
Polar Surface Area
64.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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