Molecule

ID:117263

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃OS
Molecular Mass
183.23086
Exact Mass
183.04663292
Charge
0
InChI
InChI=1S/C7H9N3OS/c1-2-3-9-6(11)5-4-12-7(8)10-5/h2,4H,1,3H2,(H2,8,10)(H,9,11)
InChIKey
QHVFKNAQEYREAD-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(cs1)C(=O)NCC=C
Isomeric Smiles
c1(nc(sc1)N)C(=O)NCC=C
Calculated Properties
JChem
Acid pKa
14.712719
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6786799
LogD (pH = 7.4)
0.6787779
Log P
0.6787792
Molar Refractivity
48.2059
Polarizability
17.437525
Polar Surface Area
68.01
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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