Molecule
ID:26705
General Information
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-5(2)11-8(10)6-3-4-12-7(6)9/h3-5H,9H2,1-2H3
InChIKey
XDZGFDGFDORWCN-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1ccsc1N)C
Isomeric Smiles
c1(C(=O)OC(C)C)c(scc1)N
Calculated Properties
JChem
Acid pKa
17.745184
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5176177
LogD (pH = 7.4)
2.5176177
Log P
2.5176177
Molar Refractivity
48.2168
Polarizability
18.280851
Polar Surface Area
52.32
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
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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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