Molecule

ID:86055

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂N₂OS
Molecular Mass
304.36568
Exact Mass
304.06703401
Charge
0
InChI
InChI=1S/C18H12N2OS/c19-11-14-15(12-7-3-1-4-8-12)16(17(22-14)18(20)21)13-9-5-2-6-10-13/h1-10H,(H2,20,21)
InChIKey
PSFCBYXIKLWBAN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1sc(c(c1c1ccccc1)c1ccccc1)C(=O)N
Isomeric Smiles
s1c(c(c2ccccc2)c(c1C#N)c1ccccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
14.023185
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.019754
LogD (pH = 7.4)
4.019754
Log P
4.019754
Molar Refractivity
87.8044
Polarizability
35.637585
Polar Surface Area
66.88
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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