Molecule

ID:43386

General Information
Structure
Molecular Formula
C₁₁H₁₁NO₂S
Molecular Mass
221.27554
Exact Mass
221.0510496
Charge
0
InChI
InChI=1S/C11H11NO2S/c1-3-14-11(13)8-4-5-9-10(6-8)15-7(2)12-9/h4-6H,3H2,1-2H3
InChIKey
XLUVVPRHNXGQJG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc2c(c1)sc(n2)C
Isomeric Smiles
n1c(sc2c1ccc(C(=O)OCC)c2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5964334
LogD (pH = 7.4)
2.5968165
Log P
2.5968213
Molar Refractivity
58.3433
Polarizability
23.64707
Polar Surface Area
39.19
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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