Molecule

ID:86146

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂S
Molecular Mass
209.26484
Exact Mass
209.0510496
Charge
0
InChI
InChI=1S/C10H11NO2S/c1-2-14-9-5-3-8(7-11-9)4-6-10(12)13/h3-7H,2H2,1H3,(H,12,13)
InChIKey
JTZCIXOZPLXPDF-UHFFFAOYSA-N
Canonic Smiles
CCSc1ccc(cn1)/C=C/C(=O)O
Isomeric Smiles
n1c(ccc(c1)/C=C/C(=O)O)SCC
Calculated Properties
JChem
Acid pKa
4.055221
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6896896
LogD (pH = 7.4)
-0.8662529
Log P
1.904423
Molar Refractivity
58.7732
Polarizability
22.040066
Polar Surface Area
50.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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