Molecule

ID:78628

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂OS
Molecular Mass
268.33358
Exact Mass
268.06703401
Charge
0
InChI
InChI=1S/C15H12N2OS/c1-10-12(9-16)8-14(11(2)17-10)15(18)6-5-13-4-3-7-19-13/h3-8H,1-2H3
InChIKey
OHWPKKPGKFOKDZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(C(=O)/C=C/c2cccs2)c(nc1C)C
Isomeric Smiles
n1c(c(cc(c1C)C(=O)/C=C/c1cccs1)C#N)C
Calculated Properties
JChem
Acid pKa
15.299975
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7042663
LogD (pH = 7.4)
2.7043695
Log P
2.7043707
Molar Refractivity
76.5146
Polarizability
28.449038
Polar Surface Area
53.75
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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