Molecule

ID:113627

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂S
Molecular Mass
268.37664
Exact Mass
268.10341952
Charge
0
InChI
InChI=1S/C16H16N2S/c17-10-11-19-16-13-8-4-5-9-14(13)18-15(16)12-6-2-1-3-7-12/h1-9,18H,10-11,17H2
InChIKey
HMFRHODWXBWUNH-UHFFFAOYSA-N
Canonic Smiles
NCCSc1c([nH]c2c1cccc2)c1ccccc1
Isomeric Smiles
c1([nH]c2c(c1SCCN)cccc2)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.503242
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.22361013
LogD (pH = 7.4)
1.1685644
Log P
3.2107823
Molar Refractivity
83.0701
Polarizability
34.9708
Polar Surface Area
41.81
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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