Molecule

ID:54396

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂OS
Molecular Mass
244.31218
Exact Mass
244.06703401
Charge
0
InChI
InChI=1S/C13H12N2OS/c1-15-13-11(7-10(8-16)17-13)12(14-15)9-5-3-2-4-6-9/h2-7,16H,8H2,1H3
InChIKey
ARPBBSGGQDLQED-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(s1)n(nc2c1ccccc1)C
Isomeric Smiles
c12c(n(nc1c1ccccc1)C)sc(c2)CO
Calculated Properties
JChem
Acid pKa
14.1656685
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9538867
LogD (pH = 7.4)
2.9538944
Log P
2.9538946
Molar Refractivity
78.6836
Polarizability
27.818403
Polar Surface Area
38.05
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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