Molecule
ID:124527
General Information
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-2-5-8-9(10(14)15)16-11(12-8)13-6-3-4-7-13/h3-4,6-7H,2,5H2,1H3,(H,14,15)
InChIKey
GNZDWHQVBLNDQK-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc(sc1C(=O)O)n1cccc1
Isomeric Smiles
c1(sc(c(n1)CCC)C(=O)O)n1cccc1
Calculated Properties
JChem
Acid pKa
3.1321874
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33373377
LogD (pH = 7.4)
-0.89587075
Log P
2.6858
Molar Refractivity
71.3518
Polarizability
23.263493
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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