Molecule

ID:116650

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c1-8-3-4-10(14-2)9(7-8)13-6-5-12-11(13)15/h3-7H,1-2H3,(H,12,15)
InChIKey
VUGMEEFTNYVHIM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1n1ccnc1S)C
Isomeric Smiles
n1(c(ncc1)S)c1c(ccc(c1)C)OC
Calculated Properties
JChem
Acid pKa
8.087972
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3441703
LogD (pH = 7.4)
2.3907242
Log P
2.4712
Molar Refractivity
72.9939
Polarizability
24.766144
Polar Surface Area
27.05
Rotatable Bonds
2
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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