Molecule

ID:11113

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c1-7-10(13-11(12)15-7)8-3-5-9(14-2)6-4-8/h3-6H,1-2H3,(H2,12,13)
InChIKey
WUTXFLYFZOMYSF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc(sc1C)N
Isomeric Smiles
n1c(c(sc1N)C)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
17.671875
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9563506
LogD (pH = 7.4)
3.0079265
Log P
3.008628
Molar Refractivity
61.7238
Polarizability
24.452753
Polar Surface Area
48.14
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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