Molecule

ID:113261

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂S
Molecular Mass
266.36076
Exact Mass
266.08776946
Charge
0
InChI
InChI=1S/C16H14N2S/c17-16-18-15(11-19-16)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,17,18)
InChIKey
XYDVHKCVOMGRSY-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccc(cc1)Cc1ccccc1
Isomeric Smiles
n1c(scc1c1ccc(Cc2ccccc2)cc1)N
Calculated Properties
JChem
Acid pKa
16.705704
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5966787
LogD (pH = 7.4)
4.612033
Log P
4.612232
Molar Refractivity
79.9415
Polarizability
31.589958
Polar Surface Area
38.91
Rotatable Bonds
3
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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