Molecule

ID:11005

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂OS
Molecular Mass
246.32806
Exact Mass
246.08268408
Charge
0
InChI
InChI=1S/C13H14N2OS/c1-10(16)15-12-6-4-11(5-7-12)14-9-13-3-2-8-17-13/h2-8,14H,9H2,1H3,(H,15,16)
InChIKey
YODRDZNZYORNHB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)NCc1cccs1
Isomeric Smiles
c1cc(sc1)CNc1ccc(cc1)NC(=O)C
Calculated Properties
JChem
Acid pKa
16.071743
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3163886
LogD (pH = 7.4)
2.3210294
Log P
2.3210888
Molar Refractivity
72.6173
Polarizability
26.430588
Polar Surface Area
41.13
Rotatable Bonds
4
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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