Molecule

ID:103552

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃OS
Molecular Mass
255.29506
Exact Mass
255.04663292
Charge
0
InChI
InChI=1S/C13H9N3OS/c17-11-6-5-9-3-1-2-4-10(9)12(11)15-16-13-14-7-8-18-13/h1-8,17H
InChIKey
IOMXCGDXEUDZAK-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1/N=N/c1nccs1)cccc2
Isomeric Smiles
Oc1ccc2ccccc2c1/N=N/c1nccs1
Calculated Properties
JChem
Acid pKa
11.7933035
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.408093
LogD (pH = 7.4)
4.4080763
Log P
4.408094
Molar Refractivity
73.4898
Polarizability
27.473537
Polar Surface Area
57.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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