Molecule

ID:31211

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂OS
Molecular Mass
218.2749
Exact Mass
218.05138395
Charge
0
InChI
InChI=1S/C11H10N2OS/c12-11-13-9(6-15-11)7-1-2-10-8(5-7)3-4-14-10/h1-2,5-6H,3-4H2,(H2,12,13)
InChIKey
YREUPBBWTZDQPA-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccc2c(c1)CCO2
Isomeric Smiles
n1c(csc1N)c1cc2c(OCC2)cc1
Calculated Properties
JChem
Acid pKa
16.708736
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.387024
LogD (pH = 7.4)
2.402455
Log P
2.4026556
Molar Refractivity
59.9771
Polarizability
23.724203
Polar Surface Area
48.14
Rotatable Bonds
1
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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