Molecule

ID:11530

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-2-9(10(14)15)16-11-12-7-5-3-4-6-8(7)13-11/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15)
InChIKey
PUNPYITWFHQFFX-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Sc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)SC(C(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.7655344
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.391359
LogD (pH = 7.4)
-0.27149647
Log P
2.1941786
Molar Refractivity
62.4508
Polarizability
25.58546
Polar Surface Area
65.98
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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