Molecule

ID:26286

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂S
Molecular Mass
213.2966
Exact Mass
213.08234973
Charge
0
InChI
InChI=1S/C10H15NO2S/c1-5(2)13-10(12)8-6(3)7(4)14-9(8)11/h5H,11H2,1-4H3
InChIKey
PXWXBFMFSLKMJA-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1c(N)sc(c1C)C)C
Isomeric Smiles
c1(c(sc(c1C)C)N)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
18.738825
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6769
LogD (pH = 7.4)
3.6769
Log P
3.6769
Molar Refractivity
58.3143
Polarizability
21.783941
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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