Molecule

ID:14060

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂OS
Molecular Mass
244.31218
Exact Mass
244.06703401
Charge
0
InChI
InChI=1S/C13H12N2OS/c14-13-15-10-6-9(7-11(16)12(10)17-13)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,14,15)
InChIKey
HRSUKZMYFXBXMT-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)CC(CC2=O)c1ccccc1
Isomeric Smiles
c12c(C(=O)CC(C1)c1ccccc1)sc(n2)N
Calculated Properties
JChem
Acid pKa
14.824075
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2200155
LogD (pH = 7.4)
2.2223895
Log P
2.22242
Molar Refractivity
67.7127
Polarizability
25.457788
Polar Surface Area
55.98
Rotatable Bonds
1
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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