Molecule

ID:36870

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃OS
Molecular Mass
191.2098
Exact Mass
191.0153328
Charge
0
InChI
InChI=1S/C8H5N3OS/c9-3-1-7(12)11-8-6(5-10)2-4-13-8/h2,4H,1H2,(H,11,12)
InChIKey
SAOFQTLYFSBJSB-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sccc1C#N
Isomeric Smiles
c1(c(C#N)ccs1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
7.7438626
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9612005
LogD (pH = 7.4)
0.8014659
Log P
0.96366763
Molar Refractivity
48.2317
Polarizability
17.488474
Polar Surface Area
76.68
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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