Molecule
ID:26530
General Information
Molecular Formula
C₁₃H₁₄N₂OS
Molecular Mass
246.32806
Exact Mass
246.08268408
Charge
0
InChI
InChI=1S/C13H14N2OS/c1-7-3-4-9(5-8(7)2)10-6-17-13(15)11(10)12(14)16/h3-6H,15H2,1-2H3,(H2,14,16)
InChIKey
KHKAAHCGWUFMLI-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(N)scc1c1ccc(c(c1)C)C
Isomeric Smiles
c1(c(csc1N)c1cc(c(cc1)C)C)C(=O)N
Calculated Properties
JChem
Acid pKa
15.525627
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.2654662
LogD (pH = 7.4)
3.2654662
Log P
3.2654662
Molar Refractivity
71.3211
Polarizability
27.427761
Polar Surface Area
69.11
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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