Molecule

ID:26290

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₂S
Molecular Mass
227.32318
Exact Mass
227.09799979
Charge
0
InChI
InChI=1S/C11H17NO2S/c1-4-6-14-11(13)9-8(5-2)7(3)15-10(9)12/h4-6,12H2,1-3H3
InChIKey
VDHFCUASJUAIOW-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(N)sc(c1CC)C
Isomeric Smiles
c1(c(sc(c1CC)C)N)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
18.72767
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.227416
LogD (pH = 7.4)
4.227416
Log P
4.227416
Molar Refractivity
63.0205
Polarizability
23.616762
Polar Surface Area
52.32
Rotatable Bonds
5
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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