Molecule

ID:19186

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c1-14-9-4-2-8(3-5-9)6-10-7-13-11(12)15-10/h2-5,7H,6H2,1H3,(H2,12,13)
InChIKey
MSYFQOUPMXMROC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cc1cnc(s1)N
Isomeric Smiles
c1(ncc(s1)Cc1ccc(cc1)OC)N
Calculated Properties
JChem
Acid pKa
17.440968
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3573878
LogD (pH = 7.4)
2.5506365
Log P
2.5539248
Molar Refractivity
61.5786
Polarizability
23.109896
Polar Surface Area
48.14
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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