Molecule

ID:26285

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂S
Molecular Mass
213.2966
Exact Mass
213.08234973
Charge
0
InChI
InChI=1S/C10H15NO2S/c1-4-5-13-10(12)8-6(2)7(3)14-9(8)11/h4-5,11H2,1-3H3
InChIKey
NBUQZTXECPPIAG-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(N)sc(c1C)C
Isomeric Smiles
c1(c(sc(c1C)C)N)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
18.745998
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7828474
LogD (pH = 7.4)
3.7828474
Log P
3.7828474
Molar Refractivity
58.4195
Polarizability
21.78393
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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