Molecule

ID:24971

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-2-16-11-12-8-5-3-4-6-9(8)13(11)7-10(14)15/h3-6H,2,7H2,1H3,(H,14,15)
InChIKey
XKQRRVQMZXKVOH-UHFFFAOYSA-N
Canonic Smiles
CCSc1nc2c(n1CC(=O)O)cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)CC(=O)O)SCC
Calculated Properties
JChem
Acid pKa
3.666621
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0180541
LogD (pH = 7.4)
-0.62218815
Log P
1.9195704
Molar Refractivity
62.9798
Polarizability
25.58245
Polar Surface Area
55.12
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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