Molecule

ID:34217

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇N₃OS
Molecular Mass
253.27918
Exact Mass
253.03098286
Charge
0
InChI
InChI=1S/C13H7N3OS/c14-8-9-4-3-7-15-12(9)18-13-16-10-5-1-2-6-11(10)17-13/h1-7H
InChIKey
RVSAQNHUBOSAOG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1Sc1nc2c(o1)cccc2
Isomeric Smiles
c1(cccnc1Sc1nc2c(o1)cccc2)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.425746
LogD (pH = 7.4)
3.4257462
Log P
3.4257462
Molar Refractivity
68.7587
Polarizability
27.435555
Polar Surface Area
62.71
Rotatable Bonds
2
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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