Molecule

ID:80259

General Information
Structure
Molecular Formula
C₈H₉NO₄S
Molecular Mass
215.22636
Exact Mass
215.02522877
Charge
0
InChI
InChI=1S/C8H9NO4S/c1-5-2-3-6(14(9,12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)(H2,9,12,13)
InChIKey
FGQKQQQUJXXYEF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1C)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1ccc(c(c1)C(=O)O)C)N
Calculated Properties
JChem
Acid pKa
3.6273308
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1187081
LogD (pH = 7.4)
-2.58334
Log P
0.75028086
Molar Refractivity
50.5133
Polarizability
19.81365
Polar Surface Area
97.46
Rotatable Bonds
2
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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