Molecule

ID:26291

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₂S
Molecular Mass
227.32318
Exact Mass
227.09799979
Charge
0
InChI
InChI=1S/C11H17NO2S/c1-5-8-7(4)15-10(12)9(8)11(13)14-6(2)3/h6H,5,12H2,1-4H3
InChIKey
WSBAKYOLBSFUPB-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)sc(c1C(=O)OC(C)C)N
Isomeric Smiles
c1(c(sc(c1CC)C)N)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
18.720505
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1214685
LogD (pH = 7.4)
4.1214685
Log P
4.1214685
Molar Refractivity
62.9153
Polarizability
23.616774
Polar Surface Area
52.32
Rotatable Bonds
4
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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