Molecule

ID:113195

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₂S
Molecular Mass
234.2743
Exact Mass
234.04629857
Charge
0
InChI
InChI=1S/C11H10N2O2S/c12-11-13-8(6-16-11)7-1-2-9-10(5-7)15-4-3-14-9/h1-2,5-6H,3-4H2,(H2,12,13)
InChIKey
QNDNSJKGUGRQDK-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccc2c(c1)OCCO2
Isomeric Smiles
n1c(csc1N)c1cc2c(OCCO2)cc1
Calculated Properties
JChem
Acid pKa
16.701925
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0181818
LogD (pH = 7.4)
2.0333736
Log P
2.0335708
Molar Refractivity
61.1617
Polarizability
24.48685
Polar Surface Area
57.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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