Molecule

ID:21523

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₂S
Molecular Mass
225.3073
Exact Mass
225.08234973
Charge
0
InChI
InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
InChIKey
CDYVTVLXEWMCHU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc2c1CCCC2
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.617384
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6857364
LogD (pH = 7.4)
3.6857364
Log P
3.6857364
Molar Refractivity
61.2183
Polarizability
22.899784
Polar Surface Area
52.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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