Molecule

ID:118596

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂S
Molecular Mass
266.36076
Exact Mass
266.08776946
Charge
0
InChI
InChI=1S/C16H14N2S/c19-16-17-11-15(14-9-5-2-6-10-14)18(16)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,17,19)
InChIKey
KAVVVQZQAWVEKR-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]cc(n1Cc1ccccc1)c1ccccc1
Isomeric Smiles
n1(c(=S)[nH]cc1c1ccccc1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
10.225996
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.7680407
LogD (pH = 7.4)
3.7674491
Log P
3.768048
Molar Refractivity
83.5279
Polarizability
32.180527
Polar Surface Area
15.27
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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