Molecule

ID:14576

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂OS
Molecular Mass
258.33876
Exact Mass
258.08268408
Charge
0
InChI
InChI=1S/C14H14N2OS/c15-12-8-4-5-9-13(12)18-10-14(17)16-11-6-2-1-3-7-11/h1-9H,10,15H2,(H,16,17)
InChIKey
FIIZCSYGHRNIJI-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)CSc1ccccc1N
Isomeric Smiles
c1(SCC(=O)Nc2ccccc2)c(cccc1)N
Calculated Properties
JChem
Acid pKa
13.654771
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3699286
LogD (pH = 7.4)
2.3734431
Log P
2.3734884
Molar Refractivity
78.0268
Polarizability
28.994516
Polar Surface Area
55.12
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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