Molecule

ID:59619

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c14-11(15)5-6-16-7-10-12-8-3-1-2-4-9(8)13-10/h1-4H,5-7H2,(H,12,13)(H,14,15)
InChIKey
QBQCNGGOVIRVHY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CSCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.2025065
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.25273055
LogD (pH = 7.4)
-1.3406371
Log P
0.49285102
Molar Refractivity
62.7226
Polarizability
25.579226
Polar Surface Area
65.98
Rotatable Bonds
5
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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