Molecule

ID:118854

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂OS
Molecular Mass
218.2749
Exact Mass
218.05138395
Charge
0
InChI
InChI=1S/C11H10N2OS/c1-2-14-8-3-4-9-10(7-8)15-11(13-9)5-6-12/h3-4,7H,2,5H2,1H3
InChIKey
LIFUNHGTZYPDGD-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)sc(n2)CC#N
Isomeric Smiles
n1c(sc2c1ccc(c2)OCC)CC#N
Calculated Properties
JChem
Acid pKa
11.03336
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3858306
LogD (pH = 7.4)
2.3857493
Log P
2.3858504
Molar Refractivity
58.1046
Polarizability
23.497374
Polar Surface Area
45.91
Rotatable Bonds
3
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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