Molecule

ID:72195

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃S
Molecular Mass
187.21626
Exact Mass
187.03031415
Charge
0
InChI
InChI=1S/C7H9NO3S/c1-3-11-7(10)5-6(9)8-4(2)12-5/h9H,3H2,1-2H3
InChIKey
XYSFQGYOGXKLQW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1O)C
Isomeric Smiles
s1c(nc(c1C(=O)OCC)O)C
Calculated Properties
JChem
Acid pKa
10.562947
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.188716
LogD (pH = 7.4)
2.1884317
Log P
2.18872
Molar Refractivity
44.5595
Polarizability
16.900244
Polar Surface Area
59.42
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
No Data Available
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Molecule Details
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References
Bioactivity
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