Molecule

ID:11451

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃S
Molecular Mass
239.29082
Exact Mass
239.06161428
Charge
0
InChI
InChI=1S/C11H13NO3S/c1-15-8-4-2-3-7(5-8)10-12-9(6-16-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)
InChIKey
TVACMXQCMBZPME-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C1SCC(N1)C(=O)O
Isomeric Smiles
N1C(C(=O)O)CSC1c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
2.7151997
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.71418595
LogD (pH = 7.4)
-1.3640287
Log P
-0.69790024
Molar Refractivity
61.7346
Polarizability
24.602587
Polar Surface Area
58.56
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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