Molecule

ID:10119

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃S
Molecular Mass
211.23766
Exact Mass
211.03031415
Charge
0
InChI
InChI=1S/C9H9NO3S/c1-14(12,13)8-3-2-7-4-5-10(11)9(7)6-8/h2-6,11H,1H3
InChIKey
DSXUTUMPWBBNSD-UHFFFAOYSA-N
Canonic Smiles
On1ccc2c1cc(cc2)S(=O)(=O)C
Isomeric Smiles
c1c(ccc2c1n(cc2)O)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
12.071881
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.24001119
LogD (pH = 7.4)
0.2400021
Log P
0.2400113
Molar Refractivity
54.3234
Polarizability
22.123865
Polar Surface Area
59.3
Rotatable Bonds
1
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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