Molecule

ID:51176

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NS
Molecular Mass
253.362
Exact Mass
253.09252049
Charge
0
InChI
InChI=1S/C16H15NS/c1-2-6-13-11-16(10-9-12(13)5-1)17-14-7-3-4-8-15(14)18-16/h1-8,17H,9-11H2
InChIKey
OKXSGHYNTIVBRL-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)CC1(CC2)Nc2c(S1)cccc2
Isomeric Smiles
C12(Nc3c(S1)cccc3)Cc1c(CC2)cccc1
Calculated Properties
JChem
Acid pKa
14.760232
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.1916413
LogD (pH = 7.4)
4.1917543
Log P
4.191756
Molar Refractivity
79.5335
Polarizability
29.902435
Polar Surface Area
12.03
Rotatable Bonds
0
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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