Molecule

ID:12261

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄S
Molecular Mass
215.22636
Exact Mass
215.02522877
Charge
0
InChI
InChI=1S/C8H9NO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
InChIKey
KFOGGDGNOLZBNY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1N)S(=O)(=O)C
Isomeric Smiles
C(=O)(c1c(cc(cc1)S(=O)(=O)C)N)O
Calculated Properties
JChem
Acid pKa
4.205763
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0306
LogD (pH = 7.4)
-2.743882
Log P
0.29221132
Molar Refractivity
52.0182
Polarizability
19.890982
Polar Surface Area
97.46
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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