Molecule

ID:57698

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-3-11-8(10)6-5(2)4-12-7(6)9/h4H,3,9H2,1-2H3
InChIKey
ILYCZKOBLRJJSW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)scc1C
Isomeric Smiles
c1(c(scc1C)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.889467
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.614464
LogD (pH = 7.4)
2.614464
Log P
2.614464
Molar Refractivity
48.8392
Polarizability
18.20071
Polar Surface Area
52.32
Rotatable Bonds
3
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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