Molecule

ID:52117

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂OS
Molecular Mass
196.26938
Exact Mass
196.06703401
Charge
0
InChI
InChI=1S/C9H12N2OS/c1-2-12-8-5-3-7(4-6-8)11-9(10)13/h3-6H,2H2,1H3,(H3,10,11,13)
InChIKey
QGLYTNIXHPCRCF-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NC(=S)N
Isomeric Smiles
N(C(=S)N)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
9.564619
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.9663813
LogD (pH = 7.4)
1.9636025
Log P
1.966417
Molar Refractivity
58.8004
Polarizability
22.234762
Polar Surface Area
47.28
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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