Molecule

ID:116649

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂OS
Molecular Mass
206.2642
Exact Mass
206.05138395
Charge
0
InChI
InChI=1S/C10H10N2OS/c1-13-9-5-3-2-4-8(9)12-7-6-11-10(12)14/h2-7H,1H3,(H,11,14)
InChIKey
MCLBGTWTHLDXJM-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1n1ccnc1S
Isomeric Smiles
n1(c(ncc1)S)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
8.005073
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8767241
LogD (pH = 7.4)
1.9087436
Log P
2.004
Molar Refractivity
67.9527
Polarizability
23.001093
Polar Surface Area
27.05
Rotatable Bonds
2
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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