Molecule
ID:121177
General Information
Molecular Formula
C₈H₁₁NO₃S
Molecular Mass
201.24284
Exact Mass
201.04596422
Charge
0
InChI
InChI=1S/C8H11NO3S/c1-4(2)12-8-9-5(3)6(13-8)7(10)11/h4H,1-3H3,(H,10,11)
InChIKey
DGFJLZVNVMIESZ-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1nc(c(s1)C(=O)O)C)C
Isomeric Smiles
c1(sc(nc1C)OC(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0731208
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.54213154
LogD (pH = 7.4)
-1.6118524
Log P
1.8533928
Molar Refractivity
48.0021
Polarizability
18.559809
Polar Surface Area
59.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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