Molecule

ID:12465

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c1-2-14-9-5-3-8(4-6-9)10-7-15-11(12)13-10/h3-7H,2H2,1H3,(H2,12,13)
InChIKey
DBVFYWQXVNAKCZ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1csc(n1)N
Isomeric Smiles
n1c(scc1c1ccc(cc1)OCC)N
Calculated Properties
JChem
Acid pKa
16.709421
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7039177
LogD (pH = 7.4)
2.7193742
Log P
2.719575
Molar Refractivity
61.4161
Polarizability
24.534645
Polar Surface Area
48.14
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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